TQ-Interface Programmer Guide
Uploaded by
f20200616TQ-Interface Programmer Guide
Uploaded by
f20200616TQ-Interface
SDK Programmer’s Guide
Thermo-Calc 2025a
Copyright 2025 Thermo-Calc Software AB. All rights reserved.
Information in this document is subject to change without notice. The software or database
described in this document is furnished under a license agreement or nondisclosure
agreement. The software or database may be used or copied only in accordance with the terms
of those agreements. You can read more on our website.
Thermo-Calc Software AB
Råsundavägen 18, SE-169 67 Solna, Sweden
+46 8 545 959 30
https://thermocalc.com/
TQGVER 26
Contents
System Data Manipulation
Subroutines 27
TQ-Interface 1 Legal Component Status 28
The TQ-Interface 1 Legal Phase Status 29
Introduction to the TQ-Interface 2 TQGNC 30
The Subroutines and Functions 3 TQSCOM 31
Installing and Using the TQ-
TQGCOM 33
Interface 4
TQGSCI 34
Installing the TQ-Interface and Examples 5
TQGNP 35
Using this Guide 7
TQGPN 36
Programming Languages 8
TQGPI 37
Basic Concepts 10
TQGPCN 38
Naming Components, Phases and
Constituents 11 TQGPCI 39
About Adaptive Interpolation Schemes 14 TQGCCF 40
Initialization Subroutines 15 TQGPCS 41
Units for TQSSU and TQGSU 16 TQGNPC 42
Legal Input/Output Options for TQSIO TQCSSC 43
and TQGIO 17
TQGSSC 44
TQINI3 18
TQCSP 45
TQINI 19
TQGSP 46
TQSIO 20
TQSETR 47
TQGIO 21
TQPACS 48
TQRFIL 22
TQSGA 49
TQSSU 23
TQGGA 50
TQGSU 24
TQSAME 25
Contents ǀ 3 of 5
Condition, Stream and Segment Miscellaneous Subroutines 84
Subroutines 51
TQLS 85
Possible State Variables to Set
Conditions in TQSETC 52 TQLC 86
TQSETC 53 TQLE 87
TQREMC 55 TQFASV 88
TQKEEP_CS_NUMBERS 89
TQSCURC 56
TQREMAC 57 TQSDMC 90
TQRESTC 58 TQSSPC 91
TQCSTM 59 TQSSV 92
TQSSC 60 TQPINI 93
TQSSIC 61 TQSNL 94
TQDSTM 63 TQSMNG 96
TQNSEG 64 TQSECO 97
TQSSEG 65 ST1ERR 98
Calculations and Results ST2ERR 99
Subroutines 66 SG1ERR or TQG1ERR 100
State Variables Available for TQGETV SG2ERR or TQG2ERR 101
and TQGET1 67
SG3ERR or TQG3ERR 102
TQCE 70
RESERR or TQRSERR 103
TQCEG 72
TQSP3F 104
TQGETV and TQGET1 73
Extra Subroutines–Phase
TQGMU 76 Properties 105
TQGGM 77 TQGMA, TQGMB and TQGMC 106
TQGPD 78 TQGMDY 107
TQGDF2 80 TQGMOB 108
TQGSE 82 TQSTP 109
Contents ǀ 4 of 5
TQSYF 110 TQIPS_READ_IPS_DATA_FROM_FILE 139
TQGSSPI 111 TQIPS_GET_MEMORY_USAGE 140
TQCMOBA and TQCMOBB 112 Composition Set Reordering
Routines 141
TQDGYY 113
TQROINIT 142
TQGPHP 114
TQSETRX 143
TQX2Y 115
TQORDER 144
TQGMDX 116
TQLROX 145
Database Subroutines 118
Compiler Settings 146
TQGDBN 119
Compiling FORTRAN Code 147
TQOPDB 120
Compiling C Code 149
TQLIDE 121
TQAPDB 122
TQDEFEL 123
TQREJEL 124
TQREJPH 125
TQRESPH 126
TQLISPH 127
TQLISSF 128
TQGDAT 129
TQREJSY 130
Adaptive Interpolation Schemes 131
TQIPS_INIT_TOP 132
TQIPS_INIT_BRANCH 133
TQIPS_INIT_FUNCTION 136
TQIPS_GET_VALUE 137
TQIPS_WRITE_IPS_DATA_TO_FILE 138
Contents ǀ 5 of 5
TQ-Interface Programmer Guide
The TQ-Interface
In this section:
Introduction to the TQ-Interface 2
The Subroutines and Functions 3
The TQ-Interface ǀ 1 of 149
TQ-Interface Programmer Guide
Introduction to the TQ-Interface
TQ-Interface is an application programming interface for Thermo-Calc, a general software
package for multicomponent phase equilibrium calculations. TQ-Interface is for application
programmers to write programs using the Thermo-Calc kernel. With this programming
interface, it is easy to make Thermo-Calc an integral part of application programs such as those
for process simulation, microstructure evolution modeling and materials property prediction.
The thermodynamic properties and phase equilibrium data that can be obtained by using the
TQ-Interface include Gibbs energy, enthalpy, entropy, heat capacity, first and second
derivatives of Gibbs energy with respect to composition, chemical potential, phase amount,
phase composition, partition coefficients, liquidus or solidus points, invariant temperature, heat
of reaction, adiabatic combustion temperature, and volume, etc.
Through appending the mobility databases into the workspace, you can also obtain assessed
mobility or diffusivity data via the TQ-Interface. The TQ-Interface can also be used to predict
metastable or non-equilibrium states by changing the status of the phases under consideration.
The TQ-Interface is available for both Windows and Linux platforms. It is supplied in the form of
DLLs (Dynamically Linked Libraries) meaning there is no need to recompile existing application
programs when a new version of TQ-Interface is released.
TQ-Interface is written in FORTRAN as many software packages for scientific calculations are
developed in this language. "The Subroutines and Functions" on the next page topic outlines
categories of what is available in the TQ-Interface.
The computer language to implement application programs is not restricted to
FORTRAN, for example a GUI application written in C++ can realize its various
functionalities by using TQ-Interface subroutines with the appropriate calling
conventions.
"Programming Languages" on page 8
The TQ-Interface ǀ 2 of 149
TQ-Interface Programmer Guide
The Subroutines and Functions
The FORTRAN subroutines and functions available in the TQ-Interface can be classified into
categories based on purpose:
1. "Initialization Subroutines" on page 15. For example, initializing the workspace, reading
the thermodynamic data files, setting default units for thermodynamic quantities,
selecting the input and output options, changing the program input and output units
2. "System Data Manipulation Subroutines" on page 27. For example, identifying system
components, phases, and constituents, redefining the system components, changing the
status of components and phases or the system reference state.
3. "Condition, Stream and Segment Subroutines" on page 51. For example, defining
conditions for an equilibrium calculation, setting conditions for a thermodynamic
equilibrium calculation, and setting a new equilibrium segment.
4. "Calculations and Results Subroutines" on page 66. For example, calculate equilibriums,
get molar Gibbs energy values, and calculate interfacial energy between a matrix phase
and a precipitate phase.
5. "Miscellaneous Subroutines" on page 84. For example, reinitiate the calculation
workspace, set error codes and messages, or set equilibrium calculation options.
Essentially, only subroutines 1, 3, and 4 are required to use the TQ- Interface. In
the simplest case, only one or two subroutines are needed from each category.
Additional subroutines are grouped as follows:
l "Extra Subroutines–Phase Properties" on page 105. For example, get Gibbs energy of a
phase, mobility of a species in a phase, or check if mobility data for a phase is available.
l "Database Subroutines" on page 118 For example, get lists of database names, reject a
selected element and get data from the selected database.
l "Adaptive Interpolation Schemes" on page 131. For example, define a function or state
variable to be interpolated and get statistics on the usage of the interpolation scheme.
l "Composition Set Reordering Routines " on page 141. For example, initialize IWSR
workspace and set ideal composition in a phase.
The TQ-Interface ǀ 3 of 149
TQ-Interface Programmer Guide
Installing and Using the TQ-Interface
If you have not used Thermo-Calc before, start with the "Basic Concepts" on page 10. Several
simple application examples are given in the installed SDK folder.
If you are an experienced Thermo-Calc user you can start by copying a suitable example. You
make it work for problems by changing, adding or deleting some callings to TQ-Interface
subroutines and functions.
It is strongly recommended that at least one or two examples should be compiled
and linked (and tested) to make sure the linked executables can be run
successfully.
In this section:
Installing the TQ-Interface and Examples 5
Using this Guide 7
Programming Languages 8
Basic Concepts 10
Naming Components, Phases and Constituents 11
About Adaptive Interpolation Schemes 14
Installing and Using the TQ-Interface ǀ 4 of 149
TQ-Interface Programmer Guide
Installing the TQ-Interface and Examples
The TQ-Interface requires an additional license key, which is purchased along with the
Thermo-Calc software/database package. For both Windows and Linux platforms, the TQ-
Interface is supplied as a dynamically linked library.
All the examples in this document are included in the SDK installation directory. For example,
for a network installation on Windows, the directory is here:
C:\Users\<username>\Documents\Thermo-Calc\<version>\SDK\TQ\<Windows>
On Windows, once Thermo-Calc and the SDKs are installed go to Start → All
Programs or All Apps → Thermo-Calc and click SDK to open the folders.
For installation and directory locations, see the Thermo-Calc Installation Guide.
TQ-Interface Examples
Example
Description
Name
This sample program shows how to retrieve data from a Thermo-Calc data file, then defines a set
of conditions for a single equilibrium calculation, gets the equilibrium phases and their amounts
TQEX01
and compositions. The method of calculating the liquidus and solidus temperature is also
demonstrated.
TQEX02 This sample program calculates the To line for the fcc and bcc phase in the Fe-C system.
This sample program simulates the non-equilibrium solidification under the Scheil-Guilliver
TQEX03
condition.
This sample program simulates the non-equilibrium solidification under the Scheil-Guilliver
TQEX04
condition.
This example demonstrates how to use stream calculation to get the enthalpy of a reaction, i.e.,
the enthalpy difference between the reaction products at one temperature and the reactants at
TQEX05
another temperature. By setting the enthalpy of reaction to zero, the adiabatic temperature can be
easily calculated.
This example demonstrates how to use stream calculation to obtain the chill factors in the
TQEX06 steelmaking industry.[1]O.Kubaschewski and C.B. Alock, Metallurgical Thermochemistry, 1979,
Page 211.
Installing and Using the TQ-Interface ǀ 5 of 149
TQ-Interface Programmer Guide
Example
Description
Name
This sample program calculates the A3 temperature of a steel and determines the influence of
TQEX07 each alloying element on this temperature. It demonstrates that some very special quantities, such
as the composition derivative of temperature, can be obtained easily via the TQ interface.
TQEX08 This sample program displays the diffusion matrix in a multicomponent system.
TQEX09 This sample program show how to retrieve Gibbs energy, Gibbs energy derivatives and mobilities.
This sample program is the same as Example 9 except that it demonstrates how to convert mole
TQEX10 fractions to site fractions and first derivatives of Gm w.r.t. site fractions to that w.r.t. mole
fractions.
This sample program shows how to get information about the paraequilibrium transformation
TQEX11
from FCC to BCC in a steel.
This sample program demonstrates how to use subroutines getting system data from a database
TQEX12
and how to restart new calculation on a different system in the same application program.
This sample program demonstrates that the number of phases can increase due to the use of
TQEX13 global mininization for equilibrium calculation during which additional composition set(s) can be
added automatically if a miscibility gap is detected.
This sample program show how to use the functionality for setting how different composition sets
TQEX14 should correspond to different compositions. For example, that in the Ni-Al system the
composition set fcc_l12#1 should correspond to gamma and fcc_l12#2 to gamma-prime.
TQ library example to illustrate the use the adaptive interpolation scheme. This example calculates
TQEX15
the liquidus temperature in a part of the C-CR-FE system and displays a selection of the results.
The MPI examples only show how the TQ-Interface can be used in applications
together with MPI. Thermo-Calc Software AB or Thermo-Calc Software, Inc. is not
available to answer support questions related to MPI.
This is an MPI (Message Passing Interface) example that calculates the Gibbs energy for a
MPExample1
composition grid C with a density of "npoints" at 1273K in the Mn-Ni-Fe system.
This is an MPI (Message Passing Interface) example where a set of equilibrium calculations are
distributed over all processes. Then the Gibbs energy of the system is retrieved and collected in a
MPExample2 single vector in the master process.
Installing and Using the TQ-Interface ǀ 6 of 149
TQ-Interface Programmer Guide
Using this Guide
The topic names in this guide are the same as the FORTRAN routine names. Also included in
each topic are details for both the FORTRAN and C programming languages.
"Programming Languages" on the next page
Note the following conventions to distinguish between the programming languages.
l Routines starting with TQXXX, for example, TQGDAT, are in the Fortran interface
l Routines starting with tq_xxxx, for example tq_gdat, are in the C-interface.
l In Fortran, all routines are subroutines and do not return any values except where
explicitly declared as functions.
l All the C procedures are declared as void and do not return any values except where
explicitly otherwise declared.
An example of how to read the subroutine definitions.
Installing and Using the TQ-Interface ǀ 7 of 149
TQ-Interface Programmer Guide
Programming Languages
You can program your TQ-library with the FORTRAN or C programming languages.
FORTRAN
No special consideration is needed when interfacing the TQ-library with a program written in
FORTRAN; the main core of the TQ-library is written in FORTRAN. By default all parameters are
passed to routines by reference, except for strings, which are passed by descriptor.
C-Interface
The C-interface acts as a translation layer in between the calling C-program and the underlying
FORTRAN TQ-library.
For a C-interface, the default parameter passing mechanism is by value and not by reference.
Some decisions must be made as to how parameters, which are updated in the TQ-Interface,
are then passed into the library. For example:
l The C procedures are defined in the file tqroot.h which should be included in the
procedures using the library calls in C.
l The tqroot.h file also includes the file tc_data_defs.h where the datatypes are defined.
The definition of some of these data types vary depending on what platform and
compiler is used. It is important to define these and for the definitions to be
correctly set.
Common C-Procedure Definitions
The commonly used definitions in the C-interface are listed in the table. Note that:
l TC_INT and TC_FLOAT are used when only the value of the variables is necessary to
pass.
l TC_INT* and TC_FLOAT* are used when the variables are updated and values are
Installing and Using the TQ-Interface ǀ 8 of 149
TQ-Interface Programmer Guide
returned within these.
l When a TC_STRING is updated, the allocated size of the string must be passed into the
interface in a variable declared as TC_STRING_LENGTH.
Routine Definitions
TC_INT An integer of platform dependent length passed by value.
TC_INT* Address of an integer of platform dependent length.
TC_FLOAT A 64-bit real passed by value.
TC_FLOAT* Address of a 64-bit real.
TC_STRING Address of a character string.
An integer of platform dependent length passed by value defining the length of
TC_STRING_LENGTH
the string.
Installing and Using the TQ-Interface ǀ 9 of 149
TQ-Interface Programmer Guide
Basic Concepts
A thermodynamic system is made up of components and phases. A number of state variables
define the properties and the relationships.
A component is a system-wide entity; sometimes it is specifically called a system component. A
component has a unique name and some thermodynamic properties are associated with it, for
example, its amount and activity or chemical potential. At equilibrium the activity or chemical
potential of the components are the same in the whole system.
A phase is a system-wide entity, which has a composition expressed in the amounts of
components, enthalpy content, a volume, and many other properties. The phase has
constituents that may be different from the components. The constituents have a
stoichiometry that can be expressed in terms of the components and possibly a charge.
Condensed phases may have an internal structure like sub-lattices or clusters, and these
clusters may be modeled as constituents.
Installing and Using the TQ-Interface ǀ 10 of 149
TQ-Interface Programmer Guide
Naming Components, Phases and Constituents
Naming Conventions
The name of a component, phase or constituent can be maximum of 24 characters and must
start with a letter (A-Z or a-z) and contain only letters, digits and these special characters:
l underscore (_)
l full stop (.)
l parentheses ( and )
l plus (+)
l minus (-)
l slash (/)
Components
The TQ Interface maintains a list of components. These are numbered sequentially from 1 up to
the number of components.
A component has a name which can be identical to a chemical formula or any string of letters
such as h2o, c2h2cl_cis, or au3cu_cvm1.
Several subroutines are available to get information about the components and to manipulate
them, for example:
l "TQGCOM" on page 33 returns the total number of components and all component
names
l "TQGSCI" on page 34 returns the index of one component name
l "TQSCOM" on page 31 enables you to re-define the components.
The component index is used in most subroutines for defining conditions, etc.
Installing and Using the TQ-Interface ǀ 11 of 149
TQ-Interface Programmer Guide
Components can be suspended by "TQCSSC" on page 43, thus leaving gaps in the
component list because suspending one component does not change the
sequential numbering. The logical function "TQGSSC" on page 44 can be used to
check if a specific component is suspended or not.
Phases
The TQ-Interface maintains a list of phases. These are numbered sequentially from 1 up to the
number of phases in the system.
A phase has many properties and most importantly a list of constituents (see Phase
Constituents). Subroutines are available to get information about the phases, for example:
l "TQGNP" on page 35 for the total number of phases
l "TQGPN" on page 36 for the name of a phase
l "TQGPI" on page 37 for the name of its index
l "TQGNPC" on page 42 for the number of phase constituents
Phases can be suspended or set dormant by "TQCSP" on page 45, thus leaving gaps
in the list because suspending one phase does not change the sequential
numbering. The logical function "TQGSP" on page 46 can be used to check if a
specific phase is suspended or not.
Phase Constituents
The TQ Interface maintains a list of the constituents of each phase (the phase constituents).
These are numbered sequentially from 1 up to the number of constituents in the phase. The
number of constituents can be different in each phase. If a phase has sub-lattices, the
numbering goes from the first constituent in the first sub-lattice over all sub-lattices to the last
constituent in the last sub-lattice.
Subroutines are available to get information about the constituents, for example:
Installing and Using the TQ-Interface ǀ 12 of 149
TQ-Interface Programmer Guide
l "TQGNPC" on page 42 for the number of constituents of a phase
l "TQGPCN" on page 38 (or its index "TQGPCI" on page 39) for the name of a phase
constituent
l "TQGPCS" on page 41 for the stoichiometry of a constituent expressed in terms of the
components
Installing and Using the TQ-Interface ǀ 13 of 149
TQ-Interface Programmer Guide
About Adaptive Interpolation Schemes
A general dynamic interpolation scheme is implemented in the TQ-library. At a slight cost of
accuracy, this scheme allows you to rapidly obtain equilibrium values for state variables and
functions for many different values of a predefined set of conditions.
Multiple sets of conditions and requested variable values can be defined in order to obtain
different values for different situations. These are stored internally as different branches.
The accuracy of the scheme can be adjusted by setting the number of steps in the
composition/temperature/pressure space where the interpolation is performed.
For a given set of conditions (a branch), the scheme builds up an interpolation matrix within the
bounds of the conditions that have been previously defined. As long as the subsequent
condition values are kept within these limits, the returned values are calculated from the
interpolation matrix. If the condition values are outside these limits then the scheme
automatically extends the interpolation matrix. With this procedure the scheme extends the
interpolation matrix so that it can return values from a growing range of conditions in
composition, temperature and pressure.
For each set of condition values within a branch a unique identifying number is calculated. This
number is used to find the correct position in the interpolation matrix using a hash table.
If the memory requirements to extend the interpolation exceeds the available
memory, the nodes in the matrix that are less frequently used are removed to free
up some memory.
For a general reference about the interpolation scheme, see Larsson and Höglund
(2015): "A Scheme for More Efficient Usage of CALPHAD Data in Simulations’,
Calphad, 50, 1–5.
Installing and Using the TQ-Interface ǀ 14 of 149
TQ-Interface Programmer Guide
Initialization Subroutines
Purpose Subroutine
Initialize TQ-Interface with user-specified database and temporary directories "TQINI3" on page 18
Initialize TQ-Interface "TQINI" on page 19
Set input/output option "TQSIO" on page 20
Get input/output option "TQGIO" on page 21
Read thermodynamic data file "TQRFIL" on page 22
Set unit for a system quantity "TQSSU" on page 23
Get unit for a system quantity "TQGSU" on page 24
Check if the system is the same "TQSAME" on page 25
Retrieve information about the TQ-library "TQGVER" on page 26
Initialization Subroutines ǀ 15 of 149
TQ-Interface Programmer Guide
Units for TQSSU and TQGSU
Quantity Unit Comment
Temperature K, C, F K=Kelvin (default); C=Celsius, calculated as K-273.15; F=Fahrenheit
M3 Cubic meter (default)
L Liter. Calculated as 0.001 M3
Volume IN3 Cubic inch.
FT3 Cubic feet
USG US gallon
J Joule (default)
Energy Cal Calories. Calculated as J/4.184
BTU British thermal units.
Pa Pascal (default)
Psi Pounds/sq. inch
Pressure Bar Bar. Calculated as 0.00001*Pa
Atm Atmosphere. Calculated as Pa/101325
Torr Torricelli. Calculated as 758*Pa/101325
Mass kg, g, lb kg=Kilograms (default); g=Grams; lb=Pounds
Initialization Subroutines ǀ 16 of 149
TQ-Interface Programmer Guide
Legal Input/Output Options for TQSIO and TQGIO
Option Meaning Default value
INPUT Input unit 0
OUTPUT Output unit 0
ERROR Error output 0
LIST List output 0
Initialization Subroutines ǀ 17 of 149
TQ-Interface Programmer Guide
TQINI3
Fortran TQINI3(DATABASE_PATH, TEMP_PATH, NWSG, NWSE, IWSG, IWSE)
tq_ini3(TC_STRING database_path, TC_STRING temp_path, TC_INT nwsg,
C-interface
TC_INT nwse, TC_INT* iwsg, TC_INT* iwse);
Initialize TQ-Interface with user-specified database and temporary directories. If a
Full name:
GES file is used (i.e. no databases are opened) the directories can be empty strings.
The application program initializes the Thermo-Calc package for thermodynamic
Purpose: calculations. This or TQINI must be called before using any other subroutines in the
TQ-Interface.
Arguments
Name Type Value set on call or returned
Path to the directory holding the data directory,
which in turn contains the databases.
database_
Character*256
path
See the examples collection for a
default value for this parameter.
Path to the directory for temporary and log file
output. This directory has to be writable by the
user who runs the application.
temp_path Character*256
See the examples collection for a
default value for this parameter.
NWSG Integer Set to size of the workspace IWSG.
NWSE Integer Set to size of the workspace IWSE.
Memory area for storage of data inside the
IWSG Integer array
package.
Memory area for storage of data inside the
IWSE Integer array
package.
Initialization Subroutines ǀ 18 of 149
TQ-Interface Programmer Guide
TQINI
Fortran TQINI(NWSG, NWSE, IWSG, IWSE)
C-interface tq_ini(TC_INT nwsg, TC_INT nwse,TC_INT* iwsg,TC_INT* iwse);
Full name: Initialize TQ Interface.
With this subroutine the application program initializes the Thermo-Calc package for
Purpose: thermodynamic calculations. This or TQINI3 must be called before using any other
subroutines in the TQ-Interface.
Arguments
Name Type Value set on call or returned
NWSG Integer Set to size of the workspace IWSG.
NWSE Integer Set to size of the workspace IWSE.
Memory area for storage of data inside
IWSG Integer array
the package.
Memory area for storage of data inside
IWSE Integer array
the package.
Initialization Subroutines ǀ 19 of 149
TQ-Interface Programmer Guide
TQSIO
Fortran TQSIO(OPTION, IVAL)
C-interface tq_sio(TC_STRING option,TC_INT ival);
Full name: Set Input/Output Option.
With this subroutine the application program can re-direct input and output from
Purpose:
the Thermo-Calc package.
OPTION is a character identifying the Input/Output option. The current internal
Comments:
value is set to the value in IVAL. If the value is illegal the error condition is set.
Arguments
Name Type Value set on call or returned
Set to a value given in "Legal Input/Output
OPTION Character*8
Options for TQSIO and TQGIO" on page 17
IVAL Integer Set to an internal value.
Initialization Subroutines ǀ 20 of 149
TQ-Interface Programmer Guide
TQGIO
Fortran TQGIO(OPTION, IVAL)
C-interface tq_gio(TC_STRING option,TC_INT* ival);
Full name: Get Input/output Unit.
Purpose: Obtain a value of Input/Output option.
OPTION is a character identifying the Input/Output option. IVAL is an integer where
Comments:
its current internal value is returned.
Arguments
Name Type Value set on call or returned
Set to a value given in "Legal Input/Output
OPTION Character*8
Options for TQSIO and TQGIO" on page 17.
IVAL Integer Return the current internal value.
Initialization Subroutines ǀ 21 of 149
TQ-Interface Programmer Guide
TQRFIL
Fortran TQRFIL(FILE, IWSG, IWSE)
C-interface tq_rfil(TC_STRING file,TC_INT* iwsg,TC_INT* iwse);
Full name: Read File.
Purpose: Read a thermodynamic data file in the Thermo-Calc format.
The default set of components is supplied by the thermodynamic input file. The
thermodynamic data file should contain at least the following information.
l System: name of the elements, molecular mass for elements, list of phases
l Phase: list of constituents, type of solution model (if not fixed composition),
thermodynamic model parameters
l Constituents: name, chemical formula (stoichiometric matrix), molecular
mass, thermodynamic properties
All this data are not necessarily stored separately, for example the molecular weight
Comments: for a constituent can be calculated from the masses of the elements.
The TQ-Interface is not intended to read from a database or a
database file and thus selections of data from a database must be
made in Thermo-Calc and then stored in a GES file by using the save
command in the Gibbs-Energy-System module inside Thermo-Calc.
When the GES file is read into the workspace by this subroutine it is
possible to manipulate data by changing components and status for
components or phases.
Arguments
Name Type Value set on call or returned
FILE Character*60 Legal file name
IWSG Integer array Workspace
IWSE Integer array Workspace
Initialization Subroutines ǀ 22 of 149
TQ-Interface Programmer Guide
TQSSU
Fortran TQSSU(QUANT, UNIT, IWSG, IWSE)
C-interface tq_ssu(TC_STRING quant,TC_STRING unit,TC_INT* iwsg,TC_INT* iwse);
Full name: Set System Unit.
Purpose: Set the unit for a quantity (like mass, volume, etc.).
Default units are SI unless changes are made by this subroutine. The legal quantities
Comments:
and units are listed in "Units for TQSSU and TQGSU" on page 16.
Arguments
Name Type Value set on call or returned
QUANT Character*60 Set to a legal quantity
UNIT Character*60 Set to a legal unit
IWSG Integer array Workspace
IWSE Integer array Workspace
Initialization Subroutines ǀ 23 of 149
TQ-Interface Programmer Guide
TQGSU
Fortran TQGSU(QUANT, UNIT, IWSG, IWSE)
tq_gsu(TC_STRING quant,TC_STRING unit,TC_STRING_LENGTH strlen_
C-interface
unit,TC_INT* iwsg,TC_INT* iwse);
Full name: Get System Unit.
Purpose: To find what units the TQ-Interface is currently using for a system quantity.
The legal quantities and units are listed in "Units for TQSSU and TQGSU" on page 16.
Comments:
Arguments
Name Type Value set on call or returned
QUANT Character*60 Set to a legal quantit.
UNIT Character*60 Return the current unit.
IWSG Integer array Workspace
IWSE Integer array Workspace
Initialization Subroutines ǀ 24 of 149
TQ-Interface Programmer Guide
TQSAME
Fortran TQSAME(ICODE, IWSG, IWSE)
C-interface tq_same(TC_INT* icode,TC_INT* iwsg,TC_INT* iwse);
Full name: Same System.
The application program can check if the thermochemical system has been changed,
Purpose: i.e., not just the conditions but the components or the phases. This is useful if
several independent systems operate on the same equilibrium description.
ICODE is an integer with positive value identifying current system. If ICODE is not
the same next time TQSAME is called, the system has been changed.This routine
may have to be used if the set of components or the set of phases has been
Comments:
changed. The value of ICODE is changed if there are changes of the components,
phases, etc., but not with changes in the conditions, or values of thermodynamic
model parameters etc.
Arguments
Name Type Value set on call or returned
ICODE Integer Returns an internal code
IWSG Integer array Workspace
IWSE Integer array Workspace
Initialization Subroutines ǀ 25 of 149
TQ-Interface Programmer Guide
TQGVER
Fortran TQGVER(VERS, LNKDAT, OSNAME, BUILD, CMPLER)
void tq_gver(TC_STRING version,TC_STRING_LENGTH strlen_version,TC_
STRING lnkdat,TC_STRING_LENGTH strlen_lnkdat,TC_STRING osname,TC_
C-interface
STRING_LENGTH strlen_osname,TC_STRING build,TC_STRING_LENGTH
strlen_build,TC_STRING cmpler,TC_STRING_LENGTH strlen_cmpler);
Full name: Get version.
Purpose: The application program gets information about the TQ-library.
Arguments
Name Type Value set on call or returned
VERS Character*32 Returns the version of TQ-library.
Returns the date and time the TQ-library
LNKDAT Character*32
was built.
Returns the name of operating system
OSNAME Character*32
the TQ-library was built for.
Returns the software revision version of
BUILD Character*32
the TQ-library.
Returns the name and version of the
CMPLER Character*72 compiler with which the TQ-library was
built.
Initialization Subroutines ǀ 26 of 149
TQ-Interface Programmer Guide
System Data Manipulation Subroutines
Purpose Subroutine
Identify components, phases and constituents
Get number of system components "TQGNC" on page 30
Set system components "TQSCOM" on page 31
Get system components "TQGCOM" on page 33
Get system component index "TQGSCI" on page 34
Get number of phases "TQGNP" on page 35
Get phase name "TQGPN" on page 36
Get phase index "TQGPI" on page 37
Get phase constituent name "TQGPCN" on page 38
Get phase constituent index "TQGPCI" on page 39
Get component chemical formula "TQGCCF" on page 40
Get phase constituent stoichiometry "TQGPCS" on page 41
Get number of phase constituents "TQGNPC" on page 42
Change the status of components, phases, and component reference states
Change status of system component "TQCSSC" on page 43
Get status of system component "TQGSSC" on page 44*
Change status of phase "TQCSP" on page 45
Get status of phase "TQGSP" on page 46*
Set reference state "TQSETR" on page 47
Add a composition set to a phase "TQPACS " on page 48
* Logical function
Contributions to the Gibbs energy of a phase
Set Gibbs energy addition "TQSGA" on page 49
Get Gibbs energy addition "TQGGA" on page 50
System Data Manipulation Subroutines ǀ 27 of 149
TQ-Interface Programmer Guide
Legal Component Status
Status Meaning
ENTERED The component is included in the system for an equilibrium calculation.
The component is excluded from the system and, as a result, some phases may become suspended
SUSPENDED
if their constituents contain this component.
The specified component(s) are not included in summations for mole or mass fractions. It only
SPECIAL
works for component(s).
System Data Manipulation Subroutines ǀ 28 of 149
TQ-Interface Programmer Guide
Legal Phase Status
Status Meaning
ENTERED The phase is included in an equilibrium calculation. It may be stable or unstable.
The phase is included in an equilibrium calculation but not allowed to become stable. The phase
DORMANT should be stable if the calculation shows that its driving force is positive (or activity is larger than
unity)
FIXED The phase is included in an equilibrium calculation and it must be stable.
SUSPENDED The phase is ignored in an equilibrium calculation.
System Data Manipulation Subroutines ǀ 29 of 149
TQ-Interface Programmer Guide
TQGNC
Fortran TQGNC (NCOM, IWSG, IWSE)
C-interface tq_gnc(TC_INT* ncom, TC_INT* iwsg, TC_INT* iwse);
Full name: Get Number of Components.
Purpose: With this subroutine the application program can get numbers of components.
Arguments
Name Type Value set on call or returned
NCOM Integer Return the number of components.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 30 of 149
TQ-Interface Programmer Guide
TQSCOM
Fortran TQSCOM(NCOM, NAMES, STOI, IWSG, IWSE)
tq_scom(TC_INT num,tc_components_strings* components,TC_FLOAT*
C-interface
stoi,TC_INT* iwsg,TC_INT* iwse);
Full name: Set System Component.
A new set of system components can be defined. The new number of components
Purpose: must be the same as previously. The number of system components can be changed
by suspending a component by "TQCSSC" on page 43.
l The set of components must be linearly independent.
l The names of the new system components are given in NAMES.
l STOI is a matrix with dimension STOI (1:NCOM,1:NCOM) which gives the
stoichiometry of the new components expressed in the old ones.
l The default set for components is taken from in the input thermodynamic
data file.
l Legal values for the array elements in NAMES are constituent names.
l The components are numbered as 1 NCOM in the order they are supplied in
Comments: this call. The conversion from component name to index is also done by
"TQGSCI" on page 34.
Example
For example, to transform from the components A, B, C to A2B, B4CC2 use the
following values of STOI:
A2B2.0 1.0 0.0
B4C 0.0 4.0 1.0
C2 0.0 0.0 2.0
Arguments
Name Type Value set on call or returned
NCOM Integer Set to the number of components.
NAMES Character*24 array Set to component names.
System Data Manipulation Subroutines ǀ 31 of 149
TQ-Interface Programmer Guide
Fortran TQSCOM(NCOM, NAMES, STOI, IWSG, IWSE)
tq_scom(TC_INT num,tc_components_strings* components,TC_FLOAT*
C-interface
stoi,TC_INT* iwsg,TC_INT* iwse);
STOI Double precision matrix Stoichiometry matrix in old components.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 32 of 149
TQ-Interface Programmer Guide
TQGCOM
Fortran TQGCOM(NCOM, NAMES, IWSG, IWSE)
tq_gcom(TC_INT* num,tc_components_strings* components,TC_INT*
C-interface
iwsg,TC_INT* iwse);
Full name: Get System Component.
Purpose: Get components of a system
The number of components are returned in NCOM and their names are returned in
NAMES. They are returned in an internal sequential order of the TQ-Interface. In
other subroutines one must in some cases use the index of a component rather
Comments:
than the name.
"TQGSCI" on the next page
Arguments
Name Type Value set on call or returned
Return the current number of
NCOM Integer
components.
Return the current names of
NAMES Character*24 array
components.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 33 of 149
TQ-Interface Programmer Guide
TQGSCI
Fortran TQGSCI(INDEXC, NAME, IWSG, IWSE)
tq_gsci(TC_INT* index,TC_STRING component,TC_INT* iwsg,TC_INT*
C-interface
iwse);
Full name: Get System Component Index.
Purpose: Get index of a system component.
This is a way to translate from a name to an index. In order to translate from a
component index to a name, use "TQGCOM" on the previous page. The application
Comments:
program may call TQGCOM only once and maintain itself a list of component names
stored by indices.
Arguments
Name Type Value set on call or returned
INDEXC Integer Return the index of the component.
NAMES Character*24 Set to a component name.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 34 of 149
TQ-Interface Programmer Guide
TQGNP
Fortran TQGNP (NPH, IWSG, IWSE)
C-interface tq_gnp(TC_INT* nph,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Number of Phases.
Purpose: The application gets the numbers of phases.
The phases may have any status. They are numbered sequentially from 1 to NPH.
Comments: Phases with miscibility gap and thus having more than one composition set are
counted separately.
Arguments
Name Type Value set on call or returned
NPH Integer Return the number of phases.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 35 of 149
TQ-Interface Programmer Guide
TQGPN
Fortran TQGPN (INDEXP, NAME, IWSG, IWSE)
tq_gpn(TC_INT index,TC_STRING phase,TC_STRING_LENGTH strlen_
C-interface
phase,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Phase Name.
With this subroutine the application program can convert a phase index to the
Purpose:
name of the phase.
The conversion from phase name to phase index is done by "TQGPI" on the next
Comments: page. Note that phases with miscibility gaps must appear with each possible
composition set as a separate phase. These are named as BCC#1, BCC#2 etc.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to the index of a phase.
NAME Character*24 Return the name of the phase.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 36 of 149
TQ-Interface Programmer Guide
TQGPI
Fortran TQGPI (INDEXP, NAME, IWSG, IWSE)
C-interface tq_gpi(TC_INT* index,TC_STRING phase,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Phase Index.
Purpose: With this subroutine the application program can get the index of a named phase.
The conversion from phase index to phase name is done by "TQGPN" on the
Comments:
previous page.
Arguments
Name Type Value set on call or returned
INDEXP Integer Return the index of a phase.
NAME Character*24 Set to a phase name.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 37 of 149
TQ-Interface Programmer Guide
TQGPCN
Fortran TQGPCN(INDEXP, INDEXC, NAME, IWSG, IWSE)
tq_gpcn(TC_INT indexp,TC_INT indexc,TC_STRING name,TC_STRING_
C-interface
LENGTH strlen_name,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Phase Constituent Name.
With this subroutine the application program can get the name of an indexed
Purpose:
constituent.
If the same species appear in more than one sublattice site of a phase, they are
Comments: named as A#2, A#3, etc., which means A on the second sublattice and A on the third
sublattice, etc. The opposite conversion is done by "TQGPCI" on the next page.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
INDEXC Integer Set to the constituent index.
NAME Character*24 Return the constituent name.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 38 of 149
TQ-Interface Programmer Guide
TQGPCI
Fortran TQGPCI(INDEXP, INDEXC, NAME, IWSG, IWSE)
tq_gpci(TC_INT indexp,TC_INT* indexc,TC_STRING name,TC_INT*
C-interface
iwsg,TC_INT* iwse);
Full name: Get Phase Constituent Index.
With this subroutine the application program can get the index of a constituent if its
Purpose:
name is known.
Comments: The opposite conversion is done by "TQGPCN" on the previous page.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
INDEXC Integer Return the constituent index.
NAME Character*24 Set to the constituent name.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 39 of 149
TQ-Interface Programmer Guide
TQGCCF
Fortran TQGCCF(INDEXC, NEL, ELNAM, STOI, MMASS, IWSG, IWSE)
tq_gccf(TC_INT indexc,TC_INT* nel,tc_elements_strings* elname,TC_
C-interface
FLOAT* stoi,TC_FLOAT* mmass,TC_INT* iwsg, TC_INT* iwse);
Full name: Get Component Chemical Formula.
Purpose: Get the stoichiometry array for a system component in terms of element.
Obtain the real elements in a component. All other subroutines just deal with a
name that does not have to be related to the actual chemical formula. This is also
the only subroutine that can provide the symbols of the actual elements in the
system.
Comments:
The dimension of ELNAM and STOI is NEL (number of elements in the
component).
Arguments
Name Type Value set on call or returned
INDEXC Integer Set to system a component index.
Number of elements in chemical
NEL Integer
formula.
ELNAM Character*2 array Element symbols.
STOI Double precision array Stoichiometry array.
MMASS Double precision Total mass.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 40 of 149
TQ-Interface Programmer Guide
TQGPCS
Fortran TQGPCS (INDEXP, INDEXC, STOI, MMASS, IWSG, IWSE)
tq_gpcs(TC_INT indexp,TC_INT indexc,TC_FLOAT* stoi,TC_FLOAT*
C-interface
mmass,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Phase Constituent Stoichiometry.
With this subroutine the application program can obtain the stoichiometry of a
Purpose:
constituent expressed in the system components and also the molecular mass.
This does not give the chemical formula in terms of elements for the constituent.
Comments: The dimension of STOI is NCOM (number of components) get by calling "TQGCOM"
on page 33.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
INDEXC Integer Set to the constituent index.
STOI Double precision array Return the stoichiometry array.
MMASS Double precision Return the mass.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 41 of 149
TQ-Interface Programmer Guide
TQGNPC
Fortran TQGNPC(INDEXP, NPCON, IWSG, IWSE)
C-interface tq_gnpc(TC_INT indexp,TC_INT* npcon,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Number of Phase Constituent.
Purpose: With this subroutine the number of constituents in a phase can be obtained.
Comments: To have also the names, fractions etc. of the constituents, use "TQGPD" on page 78.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
Return the number of the phase
NPCON Integer
constituents.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 42 of 149
TQ-Interface Programmer Guide
TQCSSC
Fortran TQCSSC (INDEXC, STATUS, IWSG, IWSE)
C-interface tq_cssc(TC_INT index,TC_STRING status,TC_INT* iwsg,TC_INT* iwse);
Full name: Change Status of System Component
With this subroutine the application program can change status for a system
Purpose:
component.
The legal values for STATUS are ENTERED, SUSPENDED and SPECIAL
"Legal Component Status" on page 28
Comments: By suspending a system component some phases may also become suspended if
they contain this component. For example, in the system Fe-O-S if O is suspended
all phases that must dissolve oxygen is automatically suspended. The fraction of
oxygen is set to zero in phases that can dissolve oxygen but can also exist without
oxygen.
Arguments
Name Type Value set on call or returned
INDEXC Integer Set to a component index.
STATUS Character*12 Set to the new status
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 43 of 149
TQ-Interface Programmer Guide
TQGSSC
This is a logical function.
Fortran STATUS=TQGSSC (INDEXC, IWSG, IWSE)
C-interface status=tq_gssc(TC_INT index,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Status of System Component.
This function returns TRUE if the system component is ENTERED or FALSE if it is
Purpose:
SUSPENDED.
The legal values for STATUS are given in "Legal Component Status" on page 28.If the
Comments:
C-interface is used the value returned is of type: TC_BOOL.
Arguments
Name Type Value set on call or returned
INDEXC Integer Set to a component index.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 44 of 149
TQ-Interface Programmer Guide
TQCSP
Fortran TQCSP (INDEXP, STATUS, VAL, IWSG, IWSE)
tq_csp(TC_INT index,TC_STRING status,TC_FLOAT amount,TC_INT*
C-interface
iwsg,TC_INT* iwse);
Full name: Change Status of Phase.
Purpose: Change status for a phase.
The legal values for STATUS are given in "Legal Phase Status" on page 29.
For ENTERED phase, VAL is provided as a start value. It is normally set to zero if the
phase is not likely to be stable and one if expected to be stable. Setting a phase
SUSPENDED or DORMANT is a way to calculate a metastable equilibrium if the
phase would be stable. With the DORMANT status one can know if it would be
stable or not. For these two statuses, VAL is irrelevant and may be simply put to
Comments: zero.
For FIXED phase the exact amount of the phase must be given. Note that the
amount is in number of mole formula units.
Setting a phase FIXED decreases the degrees of freedom in the system by 1. To
restore the lost degree of freedom the phase should be reset ENTERED. Set a FIXED
phase to zero amount is the best way to get the phase stability limits like liquidus or
solidus.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
STATUS Character*12 Set to the status code
Set to phase amount in number of mole
VAL Double precision
formula units.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 45 of 149
TQ-Interface Programmer Guide
TQGSP
This is a logical function.
Fortran STATUS=TQGSP (INDEXP, STATUS, VAL, IWSG, IWSE)
status=tq_gsp(TC_INT index,TC_STRING status,TC_STRING_LENGTH
C-interface
strlen_status,TC_FLOAT* amount,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Status of Phase.
This function is TRUE if the phase is ENTERED or FIXED. If the phase is SUSPENDED
Purpose: or DORMANT it is FALSE. The status is also returned in STATUS. The application
program can test the status of a phase by calling this function.
The legal values for STATUS are listed in "Legal Phase Status" on page 29. If the C-
Comments:
interface is used the value returned is of type: TC_BOOL.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
STATUS Character*12 Return the current status code.
Return the phase amount as mole
VAL Double precision
formula units.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 46 of 149
TQ-Interface Programmer Guide
TQSETR
Fortran TQSETR (INDEXC, INDEXP, TEMP, PRES, IWSG, IWSE)
tq_setr(TC_INT indexc,TC_INT indexp,TC_FLOAT temp,TC_FLOAT
C-interface
press,TC_INT* iwsg, TC_INT* iwse);
Full name: Set Reference State.
Purpose: Reset the reference state of a system component.
By default the reference state for a component is determined by the
thermodynamic data file. With this subroutine an application may select a different
Comments: reference state if the one in the data file does not suit a calculation purpose. If the
current temperature or pressure should be used for the calculation, the value given
should not be larger than zero.
Arguments
Name Type Value set on call or returned
INDEXC Integer Set to a component index.
INDEXP Integer Set to a phase index.
TEMP Double precision Set to a temperature value.
PRES Double precision Set to a pressure value.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 47 of 149
TQ-Interface Programmer Guide
TQPACS
Fortran TQPACS (INDEXP, IWSG, IWSE)
C-interface tq_pacs(TC_INT indexp,TC_INT* iwsg,TC_INT* iwse);
Full name: Add composition set to phase.
Purpose: Add another composition set to a phase.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 48 of 149
TQ-Interface Programmer Guide
TQSGA
Fortran TQSGA (INDEXP, VALUE, IWSG, IWSE)
C-interface tq_gga(TC_INT indexp,TC_FLOAT value,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Gibbs energy addition.
Purpose: Add an amount of extra contribution to the Gibbs energy of a phase
Comments: The extra contribution may be due to elastic strain energy, surface energy, etc.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
Set to the value of extra contribution (J/(mol
VALUE Double precision
formula unit)
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 49 of 149
TQ-Interface Programmer Guide
TQGGA
Fortran TQGGA (INDEXP, VALUE, IWSG, IWSE)
C-interface tq_gga(TC_INT indexp,TC_FLOAT* value,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Gibbs energy addition.
Purpose: The contribution added to the Gibbs energy of a phase can be retrieved.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
Return the value of extra contribution (J/(mol
VALUE Double precision
formula unit).
IWSG Integer array Workspace
IWSE Integer array Workspace
System Data Manipulation Subroutines ǀ 50 of 149
TQ-Interface Programmer Guide
Condition, Stream and Segment Subroutines
A stream is considered as a non-reactive medium for transferring matter to a reaction zone. It
has constant temperature and pressure, and contains one or more phases of a certain
composition, i.e., for each stream, temperature, pressure, and input amounts of phase
constituents must be defined. Different sets of equilibrium conditions can be defined for the
same system in different segments.
Purpose Subroutine
Set condition "TQSETC" on page 53
Remove condition "TQREMC" on page 55
Save current conditions "TQSCURC" on page 56
Remove all conditions "TQREMAC" on page 57
Restore saved conditions "TQRESTC" on page 58
Create stream "TQCSTM" on page 59
Set stream constituent amount "TQSSC" on page 60
Set stream invariant state variable "TQSSIC" on page 61
Delete stream "TQDSTM" on page 63
Create new equilibrium segment "TQNSEG" on page 64
Select equilibrium segment "TQSSEG" on page 65
Condition, Stream and Segment Subroutines ǀ 51 of 149
TQ-Interface Programmer Guide
Possible State Variables to Set Conditions in TQSETC
STAVAR INDEXP INDEXC Meaning Comments
T Temperature of the whole system
P Pressure of the whole system
1.
MU note Yes Chemical potential of a system component
MUC Yes Yes Chemical potential of a phase constituent
AC note1 Yes Activity of a system component
ACC Yes Yes Activity of a phase constituent
V Volume of the whole system
G Gibbs energy of the whole system
H Enthalpy of the whole system
S Entropy of the whole system
N Moles of all system components
N Yes Moles of a system component
2.
NP note Moles of a phase
M Total mass of all system components
M Yes Mass of a system component
BP note2 Mass of a phase
IN Yes Yes Input amount in moles of phase constituents
IM Yes Yes Input amount in mass units of phase constituents
X Yes Mole fraction of a system component
W Yes Mass (Weight) fraction of a system component
X% Yes Mole percent of a system component
W% Yes Mass (Weight) fraction of a system component
1. Giving a phase index means to define the reference state. If no phase index is given the previous reference state is used. The
default reference state is SER (Standard Element Reference) if the thermodynamic data file is created from a SGTE (Scientific
Group Thermodata Europe) database. It is necessary that the phase can exist with the constituent as its single constituent. It is
an error to set FCC as reference state for carbon if carbon dissolves interstitially in FCC.
2. Not recommended to be used for setting conditions. To calculate stability limit one should use TQCSP with FIXED status and
amount of the phase set to zero.
Condition, Stream and Segment Subroutines ǀ 52 of 149
TQ-Interface Programmer Guide
TQSETC
Fortran TQSETC(STAVAR, INDEXP, INDEXC, VAL, NUMCON, IWSG, IWSE)
tq_setc(TC_STRING condition,TC_INT indexp,TC_INT indexc,TC_FLOAT
C-interface
val,TC_INT* numcon,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Condition.
Purpose: To set conditions for an equilibrium calculation.
In STAVAR the mnemonic of the state variable must be given, see "Possible State
Variables to Set Conditions in TQSETC" on the previous page. In some cases just the
mnemonic is needed, like for temperature or pressure, but in many cases a phase
index or a component index must be used to specify the condition. If both a phase
index and a constituent index is supplied the condition is set for the specified
constituent in the specified phase.
The application program must set exactly the same number of conditions as degrees
of freedom in the defined system. The degrees of freedom are equal to the number
Comments: of system components plus two (usually temperature and pressure). Setting a phase
FIXED using TQCSP decrease the degrees of freedom in the system by 1. Resetting
the phase ENTERED using TQCSP restores one degree of freedom.
Possible combinations of STAVAR and indices are listed in "Possible State Variables
to Set Conditions in TQSETC" on the previous page. Here it is shown that the same
value of STAVAR may be used with or without an index. In the case there should not
be an index, the value of INDEXP or INDEXC must be negative.
Some combination of conditions may be thermodynamically impossible. The TQ-
Interface provides relevant help for such cases.
Arguments
Name Type Value set on call or returned
STAVAR Character*8 Set as a state variable
INDEXP Integer Set as a phase index (if needed).
Set as a component or constituent index
INDEXC Integer
(if needed).
VAL Double precision Set to the value.
Condition, Stream and Segment Subroutines ǀ 53 of 149
TQ-Interface Programmer Guide
Fortran TQSETC(STAVAR, INDEXP, INDEXC, VAL, NUMCON, IWSG, IWSE)
tq_setc(TC_STRING condition,TC_INT indexp,TC_INT indexc,TC_FLOAT
C-interface
val,TC_INT* numcon,TC_INT* iwsg,TC_INT* iwse);
Returned as an identification of the
NUMCON Integer
condition.
IWSG Integer array Workspace
IWSE Integer array Workspace
Examples
Set the temperature to 800 Celsius
CALL TQSSU('Temperature','C',IWSG,IWSE)
CALL TQSETC('T',-1,-1,800.0D0,NCOND,IWSG,IWSE)
Set the incoming amount of a liquid phase constituent named Al2O3 to 1.5 moles
CALL TQGPI(INDEXP,'LIQUID',IWSG,IWSE)
CALL TQGPCI(INDEXP,INDEXC,'AL2O3',IWSG,IWSE)
CALL TQSETC('IN',INDEXP,INDEXC,1.5D0,NCOND,IWSG,IWSE)
Set the mass percent of the system component Cr to 13%.
CALL TQGSCI(INDEX,'cr',IWSG,IWSE)
CALL TQSETC('W%',-1,INDEX,13.0D0,NCOND,IWSG,IWSE)
Set the total amount of system to 1.0 mole components
CALL TQSETC('N',-1,-1,1.0D0,NCOND,IWSG,IWSE)
Set the mole fraction of H2O in GAS to 5 mol percent
CALL TQGPI(INDEXP,'GAS',IWSG,IWSE)
CALL TQGPCI(INDEXP,INDEXC,'H2O1',IWSG,IWSE)
CALL TQSETC('X',INDEXP,INDEXC,0.05D0,NCOND,IWSG,IWSE)
Condition, Stream and Segment Subroutines ǀ 54 of 149
TQ-Interface Programmer Guide
TQREMC
Fortran TQREMC(NUMCON, IWSG, IWSE)
C-interface tq_remc(TC_INT numcon,TC_INT* iwsg,TC_INT* iwse);
Full name: Remove Condition.
Purpose: Remove the condition numbered NUMCON.
"TQSETC" on page 53 and "TQCSTM" on page 59 return an index for each condition
set. This value must be supplied in this call. In order to change a condition to
Comments:
something else, not just a new value, one must first remove the condition. If one
just wants to change the value of a condition one may call TQSETC again instead.
Arguments
Name Type Value set on call or returned
NUMCON Integer Set to a condition number.
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 55 of 149
TQ-Interface Programmer Guide
TQSCURC
Fortran TQSCURC(IWSG, IWSE)
C-interface tq_scurc(TC_INT* iwsg,TC_INT* iwse);
Full name: Save Current Conditions.
Purpose: Save all conditions in case they need to be restored.
Comments: The saved conditions can be restored if necessary by using "TQRESTC" on page 58.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 56 of 149
TQ-Interface Programmer Guide
TQREMAC
Fortran TQREMAC(IWSG, IWSE)
C-interface tq_remac(TC_INT* iwsg,TC_INT* iwse);
Full name: Remove All Conditions.
TQREMAC provides the easiest way to remove all conditions. After calling TQREMAC,
Purpose:
one can set completely new or restore previously saved conditions.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 57 of 149
TQ-Interface Programmer Guide
TQRESTC
Fortran TQRESTC(IWSG, IWSE)
C-interface tq_restc(TC_INT* iwsg,TC_INT* iwse);
Full name: Restore Condition.
Purpose: Restore saved conditions.
Comments: Before calling TQRESTC, remove all present conditions.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 58 of 149
TQ-Interface Programmer Guide
TQCSTM
Fortran TQCSTM(IDENT, TEMP, PRESS, IWSG, IWSE)
tq_cstm(TC_STRING stream,TC_FLOAT temp,TC_FLOAT press,TC_INT*
C-interface
iwsg,TC_INT* iwse);
Full name: Create Stream
To set the system conditions by stream input. Stream calculations are useful when
calculating differences between an initial state and a final state. The streams define
Purpose:
the initial state of the system components by specifying reactants of different
phases at given temperatures and pressures.
A stream is a non-reacting media for transferring matter to a reaction zone. A
stream may contain several phases at the same given temperature and pressure.
Comments: Phases with different temperatures and pressures should be grouped into different
streams. Several streams can be transferred to a reaction zone. The input
constituents of each phase do not react in a stream.
Arguments
Name Type Value set on call or returned
IDENT Character*24 Set as identifier of the stream.
TEMP Double precision Input temperature of stream.
PRESS Double precision Input pressure of stream.
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 59 of 149
TQ-Interface Programmer Guide
TQSSC
Fortran TQSSC(IDENT, INDEXP, INDEXC, VALUE, NUMIN, IWSG, IWSE)
tq_ssc(TC_STRING stream,TC_INT iph,TC_INT icmp,TC_FLOAT value,TC_
C-interface
INT icond,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Stream Constituent Amount.
Purpose: Set the amount of phase constituent in a stream.
The last one takes effect if the amount of the same phase constituent have been set
Comments:
several times, i.e., the amount cannot be set additively.
Arguments
Name Type Value set on call or returned
IDENT Character*24 Set as identifier of the stream.
INDEXP Integer Set as a phase index
INDEXC Integer Set as a constituent index.
Set to an amount of the constituent
VALUE Double precision
INDEXC in the stream.
Returned as identification of the input
NUMIN Integer
constituent in the stream.
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 60 of 149
TQ-Interface Programmer Guide
TQSSIC
Fortran TQSSIC(STAVAR, VALUE, IWSG, IWSE)
C-interface tq_ssic(TC_STRING stavar,TC_FLOAT value,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Stream Invariant State Variable.
Purpose: To specify the invariant state variable for calculating the reaction of all streams.
The state variables that could be used are G, H, S, and V with a suffix D, which
Comments:
means difference between initial and final states of the reaction.
Arguments
Name Type Value set on call or returned
STAVAR Character*8 Set as the mnemonic of a state variable.
VALUE Double precision Set to change in value of STAVAR.
IWSG Integer array Workspace
IWSE Integer array Workspace
Examples
Calculation of adiabatic temperature for knallgas.
DIMENSION TPA(2)
C...set input temperature and pressure
TEMP=298.15D0
PRES=1.0D5
C...create the stream
CALL TQCSTM('knallgas',TEMP,PRES,IWSG,IWSE)
C...set amount of H2 and O2 in the stream
CALL TQGPCI(1,INDEXC,'H2',IWSG,IWSE)
CALL TQSSC('knallgas',1,INDEXC,2.0D0,NUMIN,IWSG,IWSE)
CALL TQGPCI(1,INDEXC,'O2',IWSG,IWSE)
CALL TQSSC('knallgas',1,INDEXC,1.0D0,NUMIN,IWSG,IWSE)
Condition, Stream and Segment Subroutines ǀ 61 of 149
TQ-Interface Programmer Guide
C...set the global temperature and pressure for the reaction
CALL TQSETC('T',-1,-1,500.0D+0,NUMC,IWSG,IWSE)
CALL TQSETC('P',-1,-1,PRES,NUMC,IWSG,IWSE)
C...get the enthalpy of reaction
CALL TQCE(' ',-1,-1,0.0D+0,IWSG,IWSE)
CALL TQGETV1('HD',-1,-1,ENT,IWSG,IWSE)
WRITE(*,*)'Calculated enthalpy of reaction are '
&, ENT, ' at 500 K. '
C...set that the enthalpy shall be constant in the calculation
CALL TQSSIC('HD',0.0D0,IWSG,IWSE)
C...calculate
CALL TQCE('T',-1,-1,1.0D+0,IWSG,IWSE)
C...get temperature
CALL TQGETV1('T',-1,-1,TEMP,IWSG,IWSE)
WRITE(*,*)'Calculated temperature ',TEMP
Condition, Stream and Segment Subroutines ǀ 62 of 149
TQ-Interface Programmer Guide
TQDSTM
Fortran TQDSTM(IDENT, IWSG, IWSE)
C-interface tq_dstm(TC_STRING stream, TC_INT* iwsg,TC_INT* iwse);
Full name: Delete Stream.
Purpose: Delete all or one stream.
Comments: Use an empty string as IDENT removes all the streams entered.
Arguments
Name Type Value set on call or returned
IDENT Character*24 Set as identifier of the stream.
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 63 of 149
TQ-Interface Programmer Guide
TQNSEG
Fortran TQNSEG(ID, IWSG, IWSE)
C-interface tq_nseg(TC_STRING id, TC_INT* iwsg,TC_INT* iwse);
Full name: New Equilibrium Segment.
With this subroutine the application program can create a new equilibrium
description with the same thermodynamic data. This subroutine is useful when
Purpose:
simulating several equilibria representing local conditions, for example, in the
reactor simulator.
TQNSEG does not read any thermodynamic file. This must have already been done
with "TQRFIL" on page 22. Note that when several segments are used, an
Comments:
equilibrium should be computed when a segment is selected before any data is
retrieved.
Arguments
Name Type Value set on call or returned
Set as identifier of the equilibrium
ID Character*24
segment.
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 64 of 149
TQ-Interface Programmer Guide
TQSSEG
Fortran TQSSEG(ID, IWSG, IWSE)
C-interface tq_sseg(TC_STRING id, TC_INT* iwsg,TC_INT* iwse);
Full name: Select Equilibrium.
When the application program has created several equilibrium segments using
Purpose: "TQNSEG" on the previous page, this subroutine makes it possible to select a
current equilibria which the subroutine calls refer to.
When several segments are used, and before any data is retrieved, an equilibrium
Comments:
should be computed when a segment is selected.
Arguments
Name Type Value set on call or returned
ID Character*24 Set to an equilibrium identification.
IWSG Integer array Workspace
IWSE Integer array Workspace
Condition, Stream and Segment Subroutines ǀ 65 of 149
TQ-Interface Programmer Guide
Calculations and Results Subroutines
Purpose Subroutine
Calculate equilibrium "TQCE" on page 70
Calculate global equilibrium "TQCEG" on page 72
"TQGETV and TQGET1" on
Get equilibrium property values (TQGET) and Get one value (TQGET1)
page 73
Get chemical potential value. It is a double precision function. "TQGMU " on page 76
Get molar Gibbs energy value. It is a double precision function. "TQGGM" on page 77
Get phase data "TQGPD" on page 78
Get driving force and local equilibrium compositions for ortho- or para-equilibrium
"TQGDF2" on page 80
phase transformation
Get interfacial energy between a matrix phase and a precipitate phase "TQGSE " on page 82
Calculations and Results Subroutines ǀ 66 of 149
TQ-Interface Programmer Guide
State Variables Available for TQGETV and TQGET1
STAVAR INDEXP INDEXC Meaning Comments
T Temperature of the whole system
P Pressure of the whole system
Chemical
MU (yes) Yes of a system component
potential
Chemical
MUC Yes yes of a constituent in a gas phase
potential
AC (yes) Yes Activity of a system component
ACC Yes Yes Activity of a constituent in a gas phase
Negative when phase composition is inside a spinodal,
Phase stability otherwise positive. Can be used to find out if an
QF Yes
function equilibrium is within the miscibility gap for a solution
phase. Cannot be used as a condition.
V Volume of the whole system
V Yes Volume of a phase
G* Gibbs energy of the whole system
G* Yes Gibbs energy of a phase
H* Enthalpy of the whole system
H* Yes Enthalpy of a phase
S* Entropy of the whole system
S* Yes Entropy of a phase
CP Heat capacity of the system
CP Yes Heat capacity of a phase
DG Yes Driving force of a phase
N Moles of all system components
N Yes Moles of a system component
NP Yes Moles of a system phase
M Total mass of all system components
M Yes Mass of a system component
Calculations and Results Subroutines ǀ 67 of 149
TQ-Interface Programmer Guide
STAVAR INDEXP INDEXC Meaning Comments
BP Yes Mass of a system phase
IN Yes Yes Input amount in moles of phase constituents
IM Yes Yes Input amount in mass units of phase constituents
X Yes Mole fraction of a component in the whole system
X Yes Yes Mole fraction of a component in a phase
Mass (Weight)
W Yes of a component in the whole system
fraction
Mass (Weight)
W Yes Yes of a component in a phase
fraction
X% Yes Mole percent of a component in the whole system
X% Yes Yes Mole percent of a component in a phase
Mass (Weight)
W% Yes of a component in the whole system
fraction
Mass (Weight)
W% Yes Yes of a component in a phase
fraction
Constituent
Y Yes Yes of a phase constituent
fraction
* You can add a normalizing suffix like M (per mole), W (per mass) or V (per volume) on G, H, S, etc. R can also be
added as a suffix on G, H, S to get a value that is calculated with respect to the reference state specified by calling
TQSETR.
Additional Variables Available for TQGETV and TQGET1
STAVAR Meaning Unit
M(phase,J) Mobility coefficient where J=diffusing species m2mol J-1 s-1
log10 (m2mol J-
LOGM(phase,J) 10log of the mobility coefficient 1s-1)
DT(phase,J) Tracer diffusion coefficient where J=diffusing species m2/s
LOGDT(phase,J) 10log of the tracer diffusion coefficient log10 (m2s-1)
Chemical diffusion coefficient where K=gradient specie, and N=reference
DC(phase,J,K,N) m2/s
specie
LOGDC(phase,J,K,N) 10log of the chemical diffusion coefficient log10 (m2s-1)
Calculations and Results Subroutines ǀ 68 of 149
TQ-Interface Programmer Guide
STAVAR Meaning Unit
DI(phase,J,K,N) Intrinsic diffusion coefficient m2/s
LOGDI(phase,J,K,N) 10log of the intrinsic diffusion coefficient m2/s
Calculations and Results Subroutines ǀ 69 of 149
TQ-Interface Programmer Guide
TQCE
Fortran TQCE(TARGET, INDEXP, INDEXC, VALUE, IWSG, IWSE)
tq_ce(TC_STRING var,TC_INT indexp,TC_INT indexc,TC_FLOAT value,TC_
C-interface
INT* iwsg,TC_INT* iwse);
Full name: Calculate Equilibrium.
Purpose: Calculate the equilibrium with current settings of conditions or streams.
Some software needs a TARGET specified for certain types of calculations. A TARGET
is a state variable as specified in "TQSETC" on page 53. When working with
Comments: Thermo-Calc, it is only useful in stream reaction calculations, where an initial guess
of the target variable may be of some help. Otherwise, TARGET is normally set as an
empty string and the values of INDEXP, INDEXC, and VALUE are irrelevant.
Arguments
Name Type Value set on call or returned
TARGET Character*8 Set to a state variable, if necessary.
INDEXP Integer Set to a phase index, if necessary.
INDEXC Integer Set to a component index, if necessary.
VALUE Double precision Set to an estimate of the target variable.
IWSG Integer array Workspace
IWSE Integer array Workspace
Example
Calculate enthalpy for an equilibrium gas mixture SO3, SO2 and O2. Input SO3 2%, O2 10% and
88% SO2.
CALL TQGPI('GAS',INDEXP,IWSG,IWSE)
C...set temperature, pressure and total amount of moles
CALL TQSETC('T',-1,-1,800.0D0,NCOND,IWSG,IWSE)
CALL TQSETC('P',-1,-1,1.0D5,NCOND,IWSG,IWSE)
Calculations and Results Subroutines ǀ 70 of 149
TQ-Interface Programmer Guide
CALL TQSETC('N',-1,-1,1.0D0,NCOND,IWSG,IWSE)
C...set mole fraction of SO3 and O2
CALL TQGPI(INDEXP,'GAS',IWSG,IWSE)
CALL TQGPCI(INDEXP,INDEXC,'SO2',IWSG,IWSE)
CALL TQSETC('IN',INDEXP,INDEXC,8.8D-1,NCOND,IWSG,IWSE)
CALL TQGPCI(INDEXP,INDEXC,'O2',IWSG,IWSE)
CALL TQSETC('IN',INDEXP,INDEXC,1.0D-1,NCOND,IWSG,IWSE)
CALL TQGPCI(INDEXP,INDEXC,'SO3',IWSG,IWSE)
CALL TQSETC('IN',INDEXP,INDEXC,2.0D-2,NCOND,IWSG,IWSE)
CALL TQCE(' ',0,0,0.0D+0,IWSG,IWSE)
CALL TQGETV1('H',-1,-1,ENT,IWSG,IWSE)
In this way an application program can calculate the incoming enthalpy into the
system. If there is more than one incoming flow it can calculate the enthalpies for
each flow and sum them up.
Calculations and Results Subroutines ǀ 71 of 149
TQ-Interface Programmer Guide
TQCEG
Fortran TQCEG(IWSG, IWSE)
C-interface tq_ceg(TC_INT* iwsg,TC_INT* iwse);
Full name: Calculate Equilibrium Global.
Purpose: Calculate Equilibrium using Global Minimization Algorithm.
The use of global minimization algorithm is meant to avoid metastable or unstable
equilibrium and to obtain truly stable equilibrium. This is mainly due to its ability to
find automatically miscibility gap and create accordingly new composition sets. As a
consequence, the number of phases may increase after calling TQCEG. The newly
added phases (new composition sets of old phases) are always put in the end of the
phase list. In this way, the indexes of old phases remain the same as before
See Example 13.
Comments:
The global minimization technique starts with discretizing the composition space
and calculating Gibbs energy values at each grid point for each phase at a given
temperature. This usually leads to a significant increase of computation time.
Therefore, it is not recommended to use TQCEG in time-critical application
programs. In the cases where phases involved are well known, for example,
identifying the local equilibrium at a phase interface, it is absolutely not necessary
to use TQCEG. If TQCEG is needed, irrelevant phases should better be rejected in
the beginning when fetching thermodynamic data from a database.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Calculations and Results Subroutines ǀ 72 of 149
TQ-Interface Programmer Guide
TQGETV and TQGET1
TQGETV(STAVAR, INDEXP, INDEXC, NUMBER, VALAR, IWSG, IWSE)
Fortran
TQGET1(STAVAR, INDEXP, INDEXC, VAL, IWSG, IWSE)
tq_getv(TC_STRING stavar,TC_INT indexp,TC_INT indexc,TC_INT
number,TC_FLOAT* valar,TC_INT* iwsg,TC_INT* iwse);
C-interface
tq_get1(TC_STRING stavar,TC_INT indexp,TC_INT indexc,TC_FLOAT*
val,TC_INT* iwsg,TC_INT* iwse);
Get Values.
Full name:
With TQGETV an array of values can be returned; with TQGET1 a
single value only.
These subroutines return the value of any variable in the system after an
equilibrium calculation, for example, thermodynamic properties for phases and
Purpose:
constituents, temperature, pressure and volume of the system, and amount of the
system, a phase or a constituent.
If an equilibrium is not established, the error code is set on return. Go to "State
Variables Available for TQGETV and TQGET1" on page 67 for obtaining values.
Comments: Valid INDEXC or INDEXP has a positive value. Setting INDEXC or INDEXP to -1 means
it is not relevant. Using 0 for INDEXC or INDEXP in TQGETV means all components or
all phases, respectively.
Arguments
Name Type Value set on call or returned
STAVAR Character*32 Set to mnemonic of state variable
INDEXP Integer Set to a phase index
INDEXC Integer Set to a component or constituent index
NUMBER Integer Set to the number of values in VALAR.
VALAR Double precision array Return the values
Calculations and Results Subroutines ǀ 73 of 149
TQ-Interface Programmer Guide
TQGETV(STAVAR, INDEXP, INDEXC, NUMBER, VALAR, IWSG, IWSE)
Fortran
TQGET1(STAVAR, INDEXP, INDEXC, VAL, IWSG, IWSE)
tq_getv(TC_STRING stavar,TC_INT indexp,TC_INT indexc,TC_INT
number,TC_FLOAT* valar,TC_INT* iwsg,TC_INT* iwse);
C-interface
tq_get1(TC_STRING stavar,TC_INT indexp,TC_INT indexc,TC_FLOAT*
val,TC_INT* iwsg,TC_INT* iwse);
VAL Double precision Return the value
IWSG Integer array Workspace
IWSE Integer array Workspace
Examples
Get temperature of the system
CALL TQGET1('T',-1,-1,VAL,IWSG,IWSE)
Get overall mole fraction of system component Cr
CALL TQGSCI(INDEXC,'CR',IWSG,IWSE)
CALL TQGET1('X',-1,INDEXC,VAL,IWSG,IWSE)
Get overall mole fractions of all components
CALL TQGETV('x',-1,0,NCOM,VALAR,IWSG,IWSE)
Get activity of system component SiC
CALL TQGSCI(INDEXC,'sic',IWSG,IWSE)
CALL TQGET1('AC',-1,INDEXC,VAL,IWSG,IWSE)
Get activity of gas phase constituent SiC (gas is phase 1)
CALL TQGPCI(1,INDEXC,'sic',IWSG,IWSE)
CALL TQGET1('AC',1,INDEXC,VAL,IWSG,IWSE)
Get total mass of system
CALL TQGET1('M',-1,-1,VAL,IWSG,IWSE)
CALL TQGET1('M',0,0,VAL,IWSG,IWSE)
Get total mass of liquid phase
Calculations and Results Subroutines ǀ 74 of 149
TQ-Interface Programmer Guide
CALL TQGPI(INDEXP,'LIQUID',IWSG,IWSE)
or
CALL TQGET1('BP',INDEXP,-1,VAL,IWSG,IWSE)
Get mass of all constituents of liquid phase
CALL TQGPI(INDEXP,'LIQUID',IWSG,IWSE)
CALL TQGETV('IM',INDEXP,0,NVAL,VALAR,IWSG,IWSE)
Get mass of SIC in liquid phase
CALL TQGPI(INDEXP,'LIQUID',IWSG,IWSE)
CALL TQGPCI(INDEXP,INDEXC,'sic',IWSG,IWSE)
CALL TQGET1('IM',INDEXP,INDEXC,VAL,IWSG,IWSE)
Get volume of GAS phase
CALL TQGET1('V',1,-1,VAL,IWSG,IWSE)
Get constituent mole fraction of H2O in GAS
CALL TQGPCI(1,INDEXC,'h2o',IWSG,IWSE)
CALL TQGET1('y',1,INDEXC,VAL,IWSG,IWSE)
Get partial pressure of H2O in GAS (equal to the total pressure times the constituent mole
fraction)
CALL TQGPCI(1,INDEXC,'h2o',IWSG,IWSE)
CALL TQGET1('y',1,INDEXC,VAL,IWSG,IWSE)
CALL TQGET1('p',-1,-1,PVAL,IWSG,IWSE)
PH2O = PVAL*VAL
Get chemical potentials of all constituents in slag
CALL TQGPI(INDEXP,'slag',IWSG,IWSE)
CALL TQGETV('MUC',INDEXP,0,NCON,VALAR,IWSG,IWSE)
Get the derivative X(LIQUID,CR).X(FE). Where the indices describe the property before the
"dot".
CALL TQGPI(INDEXP,'LIQUID',IWSG,IWSE)
CALL TQGSCI(INDEXC,'CR',IWSG,IWSE)
CALL TQGET1('X.X(FE)',INDEXP,INDEXC,VAL,IWSG,IWSE)
Calculations and Results Subroutines ǀ 75 of 149
TQ-Interface Programmer Guide
TQGMU
This is a double precision function.
Fortran TQGMU (INDEXC, IWSG, IWSE)
C-interface tq_gmu( TC_INT indexc, TC_INT* iwsg, TC_INT* iwse);
Full name: Get Chemical Potential.
Purpose: This function returns the chemical potential of a component in a faster way.
Arguments
Name Type Value set on call or returned
INDEXC Integer Set to a component index
IWSG Integer array Workspace
IWSE Integer array Workspace
Calculations and Results Subroutines ǀ 76 of 149
TQ-Interface Programmer Guide
TQGGM
This is a double precision function.
Fortran TQGGM (INDEXP, IWSG, IWSE)
C-interface tq_ggm( TC_INT indexp, TC_INT* iwsg, TC_INT* iwse);
Full name: Get Molar Gibbs Energy.
Purpose: This function returns the molar Gibbs energy of a phase more quickly.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index
IWSG Integer array Workspace
IWSE Integer array Workspace
Calculations and Results Subroutines ǀ 77 of 149
TQ-Interface Programmer Guide
TQGPD
Fortran TQGPD (INDEXP, NSUB, NSCON, SITES, YFRAC, EXTRA, IWSG, IWSE)
tq_gpd(TC_INT indexp,TC_INT* nsub,TC_INT* nscon,TC_FLOAT*
C-interface
sites,TC_FLOAT* yfrac,TC_FLOAT* extra,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Phase Data.
Purpose: The application program can get data for the constituents of a phase.
With this subroutine the application program can determine the structure of the
phase and the fraction of the constituents and other things. Note that YFRAC is
constituent fraction, not mole fractions.A substitutional phase has NSUB equal to 1,
which is identical to no sublattice. That is true for the gas phase too. The maximum
number of sublattices are 10.
The constituents of a phase are numbered sequentially from 1 for the first
Comments: constituent on the first sublattice, to NPCON (See "TQGNPC" on page 42) for the last
constituent on the last sublattice. NSCON (L) is the number of constituents on
sublattice L. The sum of NSCON over all sublattices is equal to NPCON. Note that
constituents that are DORMANT and SUSPENDED still are counted in NPCON and
NSCON. They also have a fraction in YFRAC (which must be zero of course).
EXTRA may contain extra information about the phase, total mass for example.
These are yet to be defined.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index
NSUB Integer Return the number of sublattices.
Return the number of constituents on
NSCON Integer array
each sublattice.
Return the number of sites on each
SITES Double precision array
sublattice.
YFRAC Double precision array Return the fractions of the constituents.
Return some special values (see
EXTRA Double precision array
Comments)
Calculations and Results Subroutines ǀ 78 of 149
TQ-Interface Programmer Guide
Fortran TQGPD (INDEXP, NSUB, NSCON, SITES, YFRAC, EXTRA, IWSG, IWSE)
tq_gpd(TC_INT indexp,TC_INT* nsub,TC_INT* nscon,TC_FLOAT*
C-interface
sites,TC_FLOAT* yfrac,TC_FLOAT* extra,TC_INT* iwsg,TC_INT* iwse);
IWSG Integer array Workspace
IWSE Integer array Workspace
Examples
To list the constituent names and fractions by sublattices. It is assumed that there are max 10
sublattices and max 500 constituents on all sublattices altogether.
DIMENSION NSCON(10),SITES(10),YFRAC(500),EXTRA(5)
CHARACTER NAME*24
LOGICAL TQGSPC
...
CALL TQGPN(INDEXP,NAME,IWSG,IWSE)
CALL TQGPD(INDEXP,NSUB,NSCON, SITES,YFRAC,EXTRA, &IWSG,IWSE)
KK=0
WRITE(*,190)NAME,NSUB
190 FORMAT(' The phase ',A,' has ',I2,' sublattices')
DO 300 LS=1,NSUB
WRITE(*,191)LS,SITES(LS),NSCON(LS)
191 FORMAT('On sublattice ',I2,' there are ',F8.4,&' sites and',I3,' constituents')
DO 200 LC=1,NSCON(LS)
KK=KK+1
CALL TQGPCN(INDEXP,KK,NAME,IWSG,IWSE)
WRITE(*,192)NAME,YFRAC(KK)
192 FORMAT('Constituent ',A,' has fraction',&1P1E15.8)
200 CONTINUE
300 CONTINUE
Calculations and Results Subroutines ǀ 79 of 149
TQ-Interface Programmer Guide
TQGDF2
TQGDF2 (MODE, IMATR, IPREC, NIE, IIE, XMATR, TEMP, DF, XPREC, XEM,
Fortran
XEP, MUI, IWSG, IWSE)
tq_gdf2(TC_INT mode,TC_INT imatr,TC_INT iprec,TC_INT nie,TC_INT
*iie,TC_FLOAT* xmatr,TC_FLOAT temp,TC_FLOAT* df,TC_FLOAT*
C-interface
xprec,TC_FLOAT* xem,TC_FLOAT* xep,TC_FLOAT* mui,TC_INT* iwsg,TC_
INT* iwse);
Get the driving force of nucleation and local equilibrium concentration for a phase
Full name:
transformation under para- or ortho-equilibrium condition.
Obtain data on both the chemical driving force for the nucleation of a precipitate
and the local equilibrium concentration at the matrix/precipitate interface under
Purpose: para- or ortho-equilibrium conditions.
See Example 11.
For ortho-equilibrium calculations, XPREC can be inputs or outputs, depending on
whether its values are known before the calculation or not. If unknown, the values
of XPREC should be set to zero or negative when calling this subroutine and on
Comments:
return one obtains the composition of the precipitate at which the maximum driving
force is available. The use of this subroutine for the ortho-equilibrium calculation
supersedes that of the obsolete subroutine TQGDF.
Arguments
Name Type Value set on call or returned
Set type of output and type of composition to use
(±1, ±2, and ±3 correspond to mole fraction,
weight fraction and U-fraction respectively.
However, ±3 can be used only with para-
MODE Integer
equilibrium calculations. If negative, calculate and
output only driving force data. This saves the time
for equilibrium calculation when you are not
interested in local equilibrium concentrations)
IMATR Integer Set index of matrix phase
IPREC Integer Set index of precipitate phase
NIE Integer Set number of interstitial element(s). Zero implies
Calculations and Results Subroutines ǀ 80 of 149
TQ-Interface Programmer Guide
TQGDF2 (MODE, IMATR, IPREC, NIE, IIE, XMATR, TEMP, DF, XPREC, XEM,
Fortran
XEP, MUI, IWSG, IWSE)
tq_gdf2(TC_INT mode,TC_INT imatr,TC_INT iprec,TC_INT nie,TC_INT
*iie,TC_FLOAT* xmatr,TC_FLOAT temp,TC_FLOAT* df,TC_FLOAT*
C-interface
xprec,TC_FLOAT* xem,TC_FLOAT* xep,TC_FLOAT* mui,TC_INT* iwsg,TC_
INT* iwse);
no para-equilibrium calculation
Set index of interstitial element(s), only relevant
IIE Integer array
for para-equilibrium condition
Set composition of matrix phase. Composition type
XMATR Double precision array
depends on MODE
TEMP Double precision Set temperature in Kelvin
Return driving force in J/mol of atoms if MODE =
DF Double precision ±1, ±2 and J/mole of substitional atoms if MODE
= ±3
Return composition of the precipitate phase at the
maximum driving force under para/ ortho-
equilibrium condition or set to a known
XPREC Double precision array
composition of the precipitate in order to get the
driving force of phase transformation.
Composition type depends on MODE
Return, if both MODE and DF are positive, local
XEM Double precision array equilibrium composition of matrix phase.
Composition type depends on MODE
Return, if both MODE and DF positive, local
XEP Double precision array equilibrium composition of precipitate phase.
Composition type depends on MODE
Return, if both MODE and DF are positive,
MUI Double precision array chemical potential of interstitial elements.
Relevant for only para-equilibrium calculation.
IWSG Integer array Workspace
IWSE Integer array Workspace
Calculations and Results Subroutines ǀ 81 of 149
TQ-Interface Programmer Guide
TQGSE
Fortran TQGSE (IMATR, IPREC, IMC,TEMP, U, VOLM,VOLP, IWSG, IWSE)
tq_gse (TC_INT imatr,TC_INT iprec,TC_INT imc,TC_FLOAT temp,TC_FLOAT*
C-interface
u,TC_FLOAT volm,TC_FLOAT volp,TC_INT* iwsg,TC_INT* iwse);
Full name: Get interfacial energy between a matrix phase and a precipitate phase.
With this subroutine the application program can estimate the interfacial energy
between a matrix phase and a precipitate phase using thermodynamic data from a
CALPHAD database. The approximation model is based on Becker’s bond energy
approach is available as the Interfacial Energy model included with the Property
Model Calculator and Precipitation Module (TC-PRISMA).
For systems with interstitial elements note the following:
l The composition array must contain so-called u-fractions.
Search for "u-fraction variable" in this PDF or press F1 to search
Purpose: the help.
l The molar volumes of the matrix and precipitate should be with respect to
substitutional elements. This can be achieved by first setting the component
status to 'SPECIAL' for the interstitial elements with TQCSSC, and then
retrieve the correct molar volume with TQGET1('VM',...).
An equilibrium calculation is not required prior to using this function.
Arguments
Name Type Value set on call or returned
IMATR Integer Set index of matrix phase
IPREC Integer Set index of precipitate phase
IMC Integer Set index of major component
TEMP Double precision Set temperature in Kelvin
U Double precision array Set overall alloy composition in u-fraction
Calculations and Results Subroutines ǀ 82 of 149
TQ-Interface Programmer Guide
Fortran TQGSE (IMATR, IPREC, IMC,TEMP, U, VOLM,VOLP, IWSG, IWSE)
tq_gse (TC_INT imatr,TC_INT iprec,TC_INT imc,TC_FLOAT temp,TC_FLOAT*
C-interface
u,TC_FLOAT volm,TC_FLOAT volp,TC_INT* iwsg,TC_INT* iwse);
Set molar volume of matrix phase with
VOLM Double precision
respect to substitutional elements
Set molar volume of precipitate phase
VOLP Double precision
with respect to substitutional elements
IWSG Integer array Workspace
IWSE Integer array Workspace
Return Value
TQGSE Double precision The interfacial energy in J/m2
Calculations and Results Subroutines ǀ 83 of 149
TQ-Interface Programmer Guide
Miscellaneous Subroutines
Purpose Subroutine
List status "TQLS" on the next page
List conditions "TQLC" on page 86
List equilibrium "TQLE" on page 87
Force automatic start values "TQFASV" on page 88
Keep composition set numbers "TQKEEP_CS_NUMBERS" on page 89
Set default major constituent "TQSDMC" on page 90
Set start phase constitution "TQSSPC" on page 91
Set start value of a state variable "TQSSV" on page 92
Reinitiate the calculation workspace "TQPINI" on page 93
Set numerical limits "TQSNL" on page 94
Set maximum number of grid points "TQSMNG" on page 96
Set equilibrium calculation options "TQSECO" on page 97
Set error code and give message "ST1ERR" on page 98
Set error code "ST2ERR" on page 99
Get error code and give message "SG1ERR or TQG1ERR" on page 100 *
Get error code "SG2ERR or TQG2ERR" on page 101 *
Get error code and message "SG3ERR or TQG3ERR" on page 102 *
Reset error code and message "RESERR or TQRSERR" on page 103
Save a POLY-3 file "TQSP3F" on page 104
* Logical function
Miscellaneous Subroutines ǀ 84 of 149
TQ-Interface Programmer Guide
TQLS
Fortran TQLS(IWSG, IWSE)
C-interface tq_ls(TC_INT* iwsg,TC_INT* iwse);
Full name: List Status.
Purpose: Listing status of all components, phases, and species in a system.
If necessary, use this subroutine to check if the status of all components, phases,
Comments: and species has been correctly set in an application program. It should only be used
for debugging purpose.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 85 of 149
TQ-Interface Programmer Guide
TQLC
Fortran TQLC(IWSG, IWSE)
C-interface tq_lc(TC_INT* iwsg,TC_INT* iwse);
Full name: List Conditions.
Purpose: Listing conditions set for the current equilibrium calculation.
If necessary, use this subroutine to check if the conditions for an equilibrium
Comments: calculation in the application program has been correctly set. It should only be used
for debugging purpose.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 86 of 149
TQ-Interface Programmer Guide
TQLE
Fortran TQLE(IWSG, IWSE)
C-interface tq_le(TC_INT* iwsg,TC_INT* iwse);
Full name: List Equilibrium.
Listing results from the most recent equilibrium calculation. The output depends on
Purpose:
the package used and the listing displays on the current output unit.
If necessary, use this subroutine to check if an equilibrium calculation is successful.
Comments:
It should only be used for debugging purpose.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 87 of 149
TQ-Interface Programmer Guide
TQFASV
Fortran TQFASV(IWSG, IWSE)
C-interface tq_fasv(TC_INT* iwsg,TC_INT* iwse);
Full name: Force Automatic Start Value.
Purpose: To force automatic start-values for all phases in a single equilibrium calculation.
Comments: This is not required unless the calculation fails.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 88 of 149
TQ-Interface Programmer Guide
TQKEEP_CS_NUMBERS
Fortran TQKEEP_CS_NUMBERS(IWSE, KEEP)
C-interface tq_keep_cs_numbers(TC_INT* iwse, TC_BOOL* keep);
Full name: Keep Composition Set Numbers.
To prevent composition set ID-numbers from switching between consecutive
Purpose:
equilibrium calculations.
This subroutine turns on/off the functionality to keep the composition set numbers
Comments: from the previous equilibrium calculations. By default the setting is off. Once turned
on, it affects all subsequent equilibrium calculations until explicitly turned off again.
Arguments
Name Type Value set on call or returned
IWSE Integer array Workspace
TRUE will turn the functionality on,
KEEP Logical
FALSE off
Miscellaneous Subroutines ǀ 89 of 149
TQ-Interface Programmer Guide
TQSDMC
Fortran TQSDMC(INDEXP, IWSG, IWSE)
C-interface tq_sdmc(TC_INT indexp,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Default Major Constituents.
To set the major phase constituents to the default ones defined in the
Purpose:
thermodynamic data file.
Major constituents in a phase can be set in the Gibbs (GES) module of Thermo-Calc
Comments:
and then saved into a thermodynamic data file for the use of this interface.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set as a phase index
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 90 of 149
TQ-Interface Programmer Guide
TQSSPC
Fortran TQSSPC(INDEXP, YF, IWSG, IWSE)
C-interface tq_sspc(TC_INT indexp,TC_FLOAT* yf,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Start Phase Constitution.
Purpose: To set start-values for the constitution of an individual phase.
It is not necessary unless the calculation fails, especially when involving a miscibility
Comments:
gap or an ordering phase.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set as a phase index
Set to the site fraction of each
YF Double precision array
constituent.
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 91 of 149
TQ-Interface Programmer Guide
TQSSV
Fortran TQSSV(STAVAR, IP, IC, VALUE, IWSG, IWSE)
tq_ssv(TC_STRING stavar,TC_INT ip,TC_INT ic,TC_FLOAT value,TC_INT*
C-interface
iwsg,TC_INT* iwse);
Full name: Set Start Variable.
Purpose: To set start-value for a state variable.
Comments: It is not necessary unless the calculation fails.
Arguments
Name Type Value set on call or returned
Set as a state variable listed in "Possible State
STAVAR Character*8
Variables to Set Conditions in TQSETC" on page 52
IP Integer Set as a phase index (if needed).
IC Integer Set as a component or constituent index (if needed).
VALUE Double precision Set to the value.
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 92 of 149
TQ-Interface Programmer Guide
TQPINI
Fortran TQPINI(IWSG, IWSE)
C-interface tq_pini(TC_INT* iwsg,TC_INT* iwse);
Full name: Poly-3 reINItiation.
Purpose: Reinitiate the POLY-3 workspace in Thermo-Calc kernel.
Comments: Preparing for a fresh calculation.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 93 of 149
TQ-Interface Programmer Guide
TQSNL
Fortran TQSNL(MAXIT, ACC, YMIN, ADG, IWSG, IWSE)
tq_snl(TC_INT maxit,TC_FLOAT acc,TC_FLOAT ymin,TC_STRING adg,TC_
C-interface
INT* iwsg,TC_INT* iwse);
Full name: Set Numerical Limits
Purpose: To set the Numerical Limits to be used inside POLY-3.
Comments: It is not necessary unless the calculation fails.
Arguments
Name Type Value set on call or returned
Double Set maximum number of iterations when calculating equilibrium.
MAXIT
precision Default value is 500.
Double Set required relative accuracy when calculating equilibrium.
ACC
precision Default value is 1E-6.
Double Set smallest fraction to assign to unstable constituents. Default
YMIN
precision value is 1E-30.
Approximate driving force for metastable phases. Y is the default.
Enter N to change the default as required and based on the
options described below.
This setting involves the convergence of metastable phases and
affects their driving forces. It can also have an effect on when an
equilibrium is considered successful.
The default is to allow an equilibrium with metastable phases that
ADG Character*1 have not converged, as long as the stable phases have converged.
This is efficient but often causes approximate values of the driving
forces for the metastable phases.
If you change the default, it enforces metastable phases to
converge. This gives accurate driving forces for metastable phases
as well as stable phases. It can however take a slightly longer time,
and if metastable phases do not converge it causes the
equilibrium calculation to fail.
Miscellaneous Subroutines ǀ 94 of 149
TQ-Interface Programmer Guide
Fortran TQSNL(MAXIT, ACC, YMIN, ADG, IWSG, IWSE)
tq_snl(TC_INT maxit,TC_FLOAT acc,TC_FLOAT ymin,TC_STRING adg,TC_
C-interface
INT* iwsg,TC_INT* iwse);
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 95 of 149
TQ-Interface Programmer Guide
TQSMNG
Fortran TQSMNG(NGP, IWSG, IWSE)
C-interface tq_smng(TC_INT ngp,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Maximum Number of Grid points for each phase.
Purpose: To change the maximum number of grid points that can be used for each phase.
The global minimization technique starts with discretizing the composition space
and calculating Gibbs energy values at each grid point for each phase. To balance its
efficiency and robustness, an appropriate density of grid points should be chosen.
Comments: The default value of NGP is 2000. In practice, the number of grid points generated
during a normal calculation is much less than this value. However, under certain
circumstances, one does need to increase the density of grid point for some phases
in order to find a true stable equilibrium.
Arguments
Name Type Value set on call or returned
NGP Integer Number of grid points
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 96 of 149
TQ-Interface Programmer Guide
TQSECO
Fortran TQSECO(IPDH, ICSS, IWSG, IWSE)
C-interface tq_seco(TC_INT ipdh,TC_INT icss,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Equilibrium Calculation Option.
Purpose: To choose equilibrium calculation options.
Comments: TQ starts with IPDH=1 and ICSS=1 by default.
Arguments
Name Type Value set on call or returned
1 = Force positive definite Hessian0 = Do not force
IPDH Integer
positive definite Hessian
1 = Control stepsize during minimization
ICSS Integer
0 = Do not control stepsize during minimization
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 97 of 149
TQ-Interface Programmer Guide
ST1ERR
Fortran ST1ERR(IERR, SUBR, MESS)
C-interface tq_st1err(TC_INT ierr,TC_STRING subr,TC_STRING mess);
Full name: Set Error Code and Give Message.
This is called when an error that cannot be handled by the current program unit
Purpose: occurs. The error message is printed on the error unit but also saved internally in
the error handling package. The program unit should return to the calling program.
The error-handling routines are those defined by SGTE for use in the
thermodynamic model package. Note that the error-handling is constructed in such
a way that when a subroutine detects an error it cannot handle, it should first call
an ST* subroutine to set an appropriate error code and then return to the calling
subroutine. In that subroutine the error code should be tested, and possibly that
subroutine can correct the error and proceed, otherwise it should return to its
calling subroutine and so on, until either the error is corrected or the top level of
the program is reached.In this way it is possible to design a program where minor
problems at a low level do not cause program to terminate. Instead, the error is
Comments: passed up to a higher level where it can be corrected or ignored. The normal
subroutines to use are ST2ERR to set the error code and SG2ERR to check it. The
other subroutines are less used.
The TQ subroutines normally do not clear the error code when called.
An error set in an earlier subroutine but not tested and detected after
that call may cause strange error messages later on. This should be
used only for fatal or almost fatal errors.
Arguments
Name Type Value set on call or returned
IERR Integer Set to an error code.
SUBR Character*6 Set to the current subroutine name.
MESS Character*72 Set to the error message to be printed
Miscellaneous Subroutines ǀ 98 of 149
TQ-Interface Programmer Guide
ST2ERR
Fortran ST2ERR(IERR, SUBR, MESS)
C-interface tq_st2err(TC_INT ierr,TC_STRING subr,TC_STRING mess);
Full name: Set Error Code.
Called when an error occurs that cannot be handled by the current program unit.
Purpose:
The program unit should return to the calling program.
Identical to ST1ERR except that it is silent, i.e., no error message is printed. This
Comments: should be the normal subroutine to call when detecting errors that should be
handled by a higher level of the program.
Arguments
Name Type Value set on call or returned
IERR Integer Set to an error code.
SUBR Character*6 Set to the current subroutine name.
MESS Character*72 Set to the error message to be printed
Miscellaneous Subroutines ǀ 99 of 149
TQ-Interface Programmer Guide
SG1ERR or TQG1ERR
This is a logical function.
Fortran ERROR=SG1ERR(IERR) or ERROR=TQG1ERR(IERR)
C-interface error=tq_sg1err(TC_INT* ierr);
Full name: Get Error Code and Give Message.
This is a logical function which could be called after calling a TQ subroutine that can
detect an error when the error message should be displayed. If there is an error the
Purpose:
function value is .TRUE and the appropriate error code is in IERR. This subroutine
also prints the error message on the error unit.
Use when the error is almost fatal. Note that it is possible that the error message is
already printed by ST1ERR. Use SG2ERR in most cases. If no error the function value
Comments:
is .FALSE and IERR is zero. If the C-interface is used the value returned is of type: TC_
BOOL.
Arguments
Name Type Value set on call or returned
IERR Integer Set to the error code
Miscellaneous Subroutines ǀ 100 of 149
TQ-Interface Programmer Guide
SG2ERR or TQG2ERR
This is a logical function.
Fortran ERROR=SG2ERR(IERR) or ERROR=TQG2ERR(IERR)
C-interface error=tq_sg2err(TC_INT* ierr);
Full name: Get Error Code.
This is a logical function which should be called after calling any TQ subroutine that
Purpose: can detect an error. If there is an error the function value is .TRUE and the
appropriate error code is in IERR. This subroutine does not print the error message.
Use for the normal error checking. Note that it is possible that the error message
has already been printed by ST1ERR. The program may be able to handle the error
to pass it on upwards. If no error the function value is .FALSE and IERR is zero. If the
C-interface is used the value returned is of type: TC_BOOL.
Example
Comments:
LOGICAL SG2ERR
...
CALL TQCE(' ',IWSG,IWSE)
IF(SG2ERR(IERR)) GOTO 900
...
900 RETURN
Arguments
Name Type Value set on call or returned
IERR Integer Set to the error code
Miscellaneous Subroutines ǀ 101 of 149
TQ-Interface Programmer Guide
SG3ERR or TQG3ERR
This is a logical function.
ERROR=SG3ERR(IERR, SUBR, MESS) or ERROR=TQG3ERR(IERR, SUBR,
Fortran
MESS)
error=tq_sg3err(TC_INT* ierr,TC_STRING subr,TC_STRING_LENGTH
C-interface
strlen_subr,TC_STRING mess,TC_STRING_LENGTH strlen_mess);
Full name: Get Error Code and Message.
This is a logical function which could be called after calling any TQ subroutine that
can detect an error. If there is an error the function value is .TRUE and the
Purpose: appropriate error code is in IERR, the subroutine that detected the error in SUBR
and the message in MESS. No printing on the error unit. This is useful if the calling
program wants to print the message itself in an appropriate context.
This should be used when the error testing subroutine wants to handle the printing
Comments: of the error message itself. It is possible that the error message has already been
printed by ST1ERR. If the C-interface is used the value returned is of type: TC_BOOL.
Arguments
Name Type Value set on call or returned
IERR Integer Return the error code.
Return the name of the subroutine
SUBR Character*6
detecting an error.
MESS Character*72 Return the error message
Miscellaneous Subroutines ǀ 102 of 149
TQ-Interface Programmer Guide
RESERR or TQRSERR
Fortran RESERR or TQRSERR
C-interface tq_reserr();
Full name: Reset Error Code and Message.
This subroutine resets the error code. A subsequent call to the SG* functions gives
Purpose:
no error.
This should be used when the error has been cleared so that execution can
Comments: continue. Unless the error code is cleared by this subroutine the SG* functions
continue to report the same error.
Arguments None
Miscellaneous Subroutines ǀ 103 of 149
TQ-Interface Programmer Guide
TQSP3F
Fortran TQSP3F(FILE, IWSG, IWSE)
C-interface tq_sp3f(TC_STRING filename,TC_INT* iwsg,TC_INT* iwse);
Full name: Save the workspaces on a POLY-3 file.
This subroutine save the current workspaces of a POLY-3 file that can be read into the
Purpose:
Thermo-Calc program to see what conditions are set.
Arguments
Name Type Value set on call or returned
Set to file name to which workspaces
FILE Character*72
should be saved.
IWSG Integer array Workspace
IWSE Integer array Workspace
Miscellaneous Subroutines ǀ 104 of 149
TQ-Interface Programmer Guide
Extra Subroutines–Phase Properties
Purpose Subroutine
"TQGMA, TQGMB and TQGMC" on
Get Gibbs energy of a phase, Method A, B, and C*
the next page
Get 1st partial derivative of Gibbs energy w.r.t. site fractions.* "TQGMDY" on page 107
Get mobility of a species in a phase. "TQGMOB" on page 108
Set temperature and pressure for TQGMC, TQGMDY, and TQGMOB. "TQSTP" on page 109
Set site fractions for TQGMB, TQGMC, TQGMDY, and TQGMOB. "TQSYF" on page 110
Get index of a system species. "TQGSSPI" on page 111
"TQCMOBA and TQCMOBB" on
Check if Mobility data is available Method A and B
page 112†
Get 1st and 2nd partial derivative of Gibbs energy w.r.t. site fractions.* "TQDGYY" on page 113
Get constitutional properties of a phase.* "TQGPHP" on page 114
Convert mole fraction to site fraction for phases with no internal degree of
"TQX2Y" on page 115
freedom.*
Convert 1st partial derivative of Gibbs energy w.r.t. site fractions to that
"TQGMDX" on page 116
w.r.t. mole fractions.*
*in SI unit for one mole of formula unit. † Logical function.
Extra Subroutines–Phase Properties ǀ 105 of 149
TQ-Interface Programmer Guide
TQGMA, TQGMB and TQGMC
TQGMA(INDEXP, TP, YF, VAL, IWSG, IWSE)
Fortran TQGMB(INDEXP, TP, VAL, IWSG, IWSE)
TQGMC(INDEXP, VAL, IWSG, IWSE)
tq_gma(TC_INT indexp,TC_FLOAT* tp,TC_FLOAT* yf,TC_FLOAT* val,TC_
INT* iwsg,TC_INT* iwse);tq_gmb(TC_INT indexp,TC_FLOAT* tp,TC_
C-interface FLOAT* val,TC_INT* iwsg,TC_INT* iwse);
tq_gmc(TC_INT indexp,TC_FLOAT* val,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Gibbs Energy – Method A, B, and C.
Getting Gibbs energy of a phase if temperature, pressure, and site fractions are
Purpose:
given as arguments or by other subroutines shown.
The returned value is in J/mole of formula unit. Remember this subroutine requires
no action of setting condition and calculating equilibrium. It is for getting the Gibbs
energy of a single phase with given temperature, pressure and atomic
Comments:
arrangements no matter if the phase is stable, metastable, or unstable in
competition with other phases. The application program should take care of the
phase stability or phase equilibrium if it is of interest.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
TP Double precision array Set to temperature and pressure values.
Set to site fraction values in the index
YF Double precision array
order of phase constituent.
VAL Double precision Return Gibbs energy value.
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 106 of 149
TQ-Interface Programmer Guide
TQGMDY
Fortran TQGMDY(INDEXP, VARR, IWSG, IWSE)
C-interface tq_gmdy(TC_INT indexp,TC_FLOAT* varr,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Gibbs Energy and its partial Derivative w.r.t. y-fraction.
Getting Gibbs energy and its 1st partial derivatives with respect to site fractions for
Purpose: a phase if temperature, pressure, and site fractions have been given by other
subroutines shown.
The returned value is in J/mole of formula unit. Remember this subroutine requires
no action of setting condition and calculating equilibrium. It is for getting the Gibbs
energy and its 1st partial derivative w.r.t site fractions for a single phase with given
temperature, pressure and atomic arrangements no matter if the phase is stable,
Comments: metastable, or unstable in competition with other phases. The application program
should take care of the phase stability or phase equilibrium if it is of interest.
This subroutine is demonstrated in Example 9.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
Return values of Gibbs energy and its 1st
VARR Double precision array partial derivatives w.r.t. site fractions in
the index order of phase constituents.
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 107 of 149
TQ-Interface Programmer Guide
TQGMOB
Fortran TQGMOB(INDEXP, ISP, VAL, IWSG, IWSE)
tq_gmob(TC_INT indexp,TC_INT isp,TC_FLOAT* val,TC_INT* iwsg,TC_
C-interface
INT* iwse);
Full name: Get Mobility
Getting mobility of a species in a phase with the temperature, pressure, and site
Purpose:
fractions given by other subroutines shown.
Remember this subroutine requires no action of setting condition and calculating
equilibrium. It is for getting the atomic or species mobility in a single phase with
given temperature, pressure and atomic arrangements no matter if the phase is
stable, metastable, or unstable in competition with other phases. The application
Comments: program should take care of the phase stability or phase equilibrium if it is of
interest.
The use of this subroutine is demonstrated in Example 9.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
ISP Integer Set to a system species index
VAL Double precision Return species or atomic mobility value.
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 108 of 149
TQ-Interface Programmer Guide
TQSTP
Fortran TQSTP(TP, IWSG, IWSE)
C-interface tq_stp(TC_FLOAT* tp,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Temperature and Pressure
Purpose: Setting temperature and pressure.
This subroutine is used before calling TQGMC, TQGMDY, TQDGYY, and TQGMOB.
Comments:
See Example 9.
Arguments
Name Type Value set on call or returned
TP Double precision array Set temperature and pressure.
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 109 of 149
TQ-Interface Programmer Guide
TQSYF
Fortran TQSYF(INDEXP, YF, IWSG, IWSE)
C-interface tq_syf(TC_INT indexp,TC_FLOAT* yf,TC_INT* iwsg,TC_INT* iwse);
Full name: Set Site Fractions
Purpose: Setting site fractions for a phase.
This subroutine is used before calling TQGMB, TQGMC, TQGMDY, TQDGYY, and
TQGMOB.
Comments:
See Example 9.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
Set to site fraction values in the index order of the
YF Double precision array
phase constituents.
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 110 of 149
TQ-Interface Programmer Guide
TQGSSPI
Fortran TQGSSPI(SPN, ISP, IWSG, IWSE)
C-interface tq_gsspi(TC_STRING name,TC_INT* index,TC_INT* iwsg,TC_INT* iwse);
Full name: Get System Species Index
Purpose: Getting index of a system species with given name.
Useful if you want to use "TQGMOB" on page 108.
Comments:
See Example 9.
Arguments
Name Type Value set on call or returned
SPN Character*24 Set to a system species name.
ISP Integer Return index value of the system species
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 111 of 149
TQ-Interface Programmer Guide
TQCMOBA and TQCMOBB
These are logical functions.
STATUS=TQCMOBA(INDEXP, ISP, IWSG, IWSE)
Fortran
STATUS=TQCMOBB(INDEXP, IWSG, IWSE)
status=tq_cmoba(TC_INT indexp,TC_INT* iwsg,TC_INT* iwse);
C-interface
status=tq_cmobb(TC_INT indexp,TC_INT* iwsg,TC_INT* iwse);
Full name: Check if Mobility data available – Method A and B
Purpose: Check if mobility data have been appended into thermodynamic data file.
Comments: If the C-interface is used the value returned is of type: TC_BOOL.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index
ISP Integer Set to a system species index
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 112 of 149
TQ-Interface Programmer Guide
TQDGYY
Fortran TQDGYY(INDEXP, VARR1, VARR2, IWSG, IWSE)
tq_dgyy(TC_INT indexp,TC_FLOAT* varr1,TC_FLOAT* varr2,TC_INT*
C-interface
iwsg,TC_INT* iwse);
Full name: Get Gibbs Energy and its 1st and 2nd Partial Derivative w.r.t. site-fractions.
Getting Gibbs energy and its 1st and 2nd partial derivatives with respect to site
Purpose: fractions for a phase if temperature, pressure, and site fractions have been given by
other subroutines shown below in this Section.
The returned value is in J/mole of formula unit. Remember this subroutine requires
no action of setting condition and calculating equilibrium. It is for getting the Gibbs
energy and its 1st and 2nd partial derivatives w.r.t site fractions for a single phase
Comments: with given temperature, pressure and atomic arrangements no matter if the phase
is stable, metastable, or unstable in competition with other phases. The application
program should take care of the phase stability or phase equilibrium if it is of
interest.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
Return values of Gibbs energy and its 1st
VARR1 Double precision array partial derivatives w.r.t. site fractions in
the index order of phase constituents.
Return values of 2nd partial derivatives
of Gibbs energy w.r.t. site fractions in
the index order of IR: IR=J+I*(I-1)/2, I>=J;
VARR2 Double precision array
IR=I+J*(J-1)/2, I<J, where I and J are row
and column indexes of phase
constituents, respectively.
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 113 of 149
TQ-Interface Programmer Guide
TQGPHP
Fortran TQGPHP(INDEXP, NE, NCNV, NC, IWORK, WORK, IWSG, IWSE)
tq_gphp(TC_INT indexp,TC_INT* ne,TC_INT* ncnv,TC_INT* nc,TC_INT*
C-interface
iwork,TC_FLOAT* work,TC_INT* iwsg,TC_INT* iwse);
Full name: Get phase constitution properties.
Getting phase constitution properties such as number of components, number of
Purpose:
constituents, number of constituents without counting vacancies, etc.
This subroutine is designed to speed up conversions of quantities involving mole
fractions and site fractions in dynamic calculations where such operations are
needed at each local time and space grid point. For each phase involved, one call of
Comments: this subroutine is enough for subsequent conversions concerning this phases.
See Example 10.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index.
NE Integer Return number of components
Return number of constituents without
NCNV Integer
counting vacancies
NC Integer Return number of constituents
Return values needed in X to Y
IWORK Integer array
conversion, array size >= 4*NCNV
Return values needed in X to Y
WORK Double precision array
conversion, array size >= (NE+1)*NCNV
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 114 of 149
TQ-Interface Programmer Guide
TQX2Y
Fortran TQX2Y(INDEXP, NE, NCNV, NC, IWORK, WORK, XF, YF, IWSG, IWSE)
tq_x2y(TC_INT indexp,TC_INT ne,TC_INT ncnv,TC_INT nc,TC_INT*
C-interface iwork,TC_FLOAT* work,TC_FLOAT* xf,TC_FLOAT* yf,TC_INT* iwsg,TC_
INT* iwse);
Full name: Get Y-fraction given X-fraction.
Converting mole fractions to site fractions in a phase without internal degree of
Purpose:
freedom.
This subroutine uses the phase constitution properties obtained by TQGPHP as
input.
Comments:
See Example 10.
Arguments
Name Type Value set on call or returned
INDEXP Integer Set to a phase index
NE Integer Set to number of components
Set to number of constituents without
NCNV Integer
counting vacancies
NC Integer Set to number of constituents
Set to values needed in X to Y
IWORK Integer array
conversion
Set to values needed in X to Y
WORK Double precision array
conversion
XF Double precision array Set to mole fractions
YF Double precision array Return site fractions
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 115 of 149
TQ-Interface Programmer Guide
TQGMDX
TQGMDX(IP, NE, NCNV, NC, IWORK, WORK, YF, VARR, GM, DGDX, XF,
Fortran
IWSG, IWSE)
tq_gmdx(TC_INT indexp,TC_INT ne,TC_INT ncnv,TC_INT nc,TC_INT*
C-interface iwork, TC_FLOAT* work,TC_FLOAT* yf,TC_FLOAT* varr,TC_FLOAT*
gm,TC_FLOAT* dgdx,TC_FLOAT* xf,TC_INT* iwsg,TC_INT* iwse);
Full name: Get Gibbs energy and its partial derivative w.r.t. X-fraction.
Converting Gibbs energy and its 1st partial derivatives with respect to site fractions
Purpose:
(VARR obtained by calling TQGMDY) to that w.r.t mole fractions for a phase.
Uses the phase constitution properties obtained by TQGPHP as input. Note VARR
obtained by calling TQGMDY is in unit of J/mole of formula unit. GM and DGDX in
the present subroutine is in unit of J/mole of atoms.
Comments:
For the use of this subroutine together with "TQGPHP" on page 114
and "TQX2Y" on the previous page, see Example 10.
Arguments
Name Type Value set on call or returned
IP Integer Set to a phase index.
NE Integer Set to number of components
Set to number of constituents without
NCNV Integer
counting vacancies
NC Integer Set to number of constituents
Set to values needed in X to Y
IWORK Integer array
conversion
Set to values needed in X to Y
WORK Double precision array
conversion
YF Double precision array Set to site fractions
Set to Gibbs energy and its first
VARR Double precision array
derivative with respect to site fractions
Extra Subroutines–Phase Properties ǀ 116 of 149
TQ-Interface Programmer Guide
TQGMDX(IP, NE, NCNV, NC, IWORK, WORK, YF, VARR, GM, DGDX, XF,
Fortran
IWSG, IWSE)
tq_gmdx(TC_INT indexp,TC_INT ne,TC_INT ncnv,TC_INT nc,TC_INT*
C-interface iwork, TC_FLOAT* work,TC_FLOAT* yf,TC_FLOAT* varr,TC_FLOAT*
gm,TC_FLOAT* dgdx,TC_FLOAT* xf,TC_INT* iwsg,TC_INT* iwse);
GM Double precision Return Gibbs energy
Return Gibbs energy and its first
DGDX Double precision array derivative with respect to mole fractions
XF Double precision array Return mole fractions
IWSG Integer array Workspace
IWSE Integer array Workspace
Extra Subroutines–Phase Properties ǀ 117 of 149
TQ-Interface Programmer Guide
Database Subroutines
See Example 12 .
Purpose Subroutine
Get lists of database names "TQGDBN" on the next page
Open or switch to a database "TQOPDB" on page 120
List database elements "TQLIDE" on page 121
Append a database "TQAPDB" on page 122
Select an element "TQDEFEL" on page 123
Reject a selected element "TQREJEL" on page 124
Reject a phase or all phases "TQREJPH" on page 125
Restore a phase "TQRESPH" on page 126
List phases related to the selected element(s) "TQLISPH" on page 127
List retained phases for the selected element(s) "TQLISSF" on page 128
Get data from the selected database "TQGDAT" on page 129
Reject defined system and reinitiate workspace "TQREJSY" on page 130
Database Subroutines ǀ 118 of 149
TQ-Interface Programmer Guide
TQGDBN
Fortran TQGDBN(DB_ARR, N, IWSG, IWSE)
tq_gdbn(tc_databases_strings* databases,TC_INT* n,TC_INT* iwsg,TC_
C-interface
INT* iwse);
Full name: Get Database Names and Number.
Get the names and total number of thermodynamic and kinetic databases listed in
Purpose:
the database initiation file of Thermo-Calc: tc_initd.tdb.
Comments: IERR = 1001 is Failed to find the initiation file.
Arguments
Name Type Value set on call or returned
DB_ARR Character*24 array Return database names.
Return total number of databases
N Integer
available.
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 119 of 149
TQ-Interface Programmer Guide
TQOPDB
Fortran TQOPDB(TDB, IWSG, IWSE)
C-interface tq_opdb(TC_STRING database,TC_INT* iwsg,TC_INT* iwse);
Full name: Open Database.
Purpose: Open a thermodynamic or kinetic database.
IERR = 1001 Failed to find the initiation file. IERR = 1002 Database or its license not
Comments:
available.
Arguments
Name Type Value set on call or returned
TDB Character*256 Set to the name of a database.
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 120 of 149
TQ-Interface Programmer Guide
TQLIDE
Fortran TQLIDE(EL_ARR, N, IWSG, IWSE)
tq_lide(tc_elements_strings* elements,TC_INT* num,TC_INT* iwsg,TC_
C-interface
INT* iwse);
Full name: List Database Elements.
Purpose: List all elements available in the chosen database.
Arguments
Name Type Value set on call or returned
EL_ARR Character*2 array Return the names of all elements.
N Integer Return the total number of elements.
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 121 of 149
TQ-Interface Programmer Guide
TQAPDB
Fortran TQAPDB(TDB, IWSG, IWSE)
C-interface tq_apdb(TC_STRING database,TC_INT* iwsg,TC_INT* iwse);
Full name: Append Database.
Purpose: Append a thermodynamic or kinetic database.
Comments: IERR = 1002 Database or its license not available.
Arguments
Name Type Value set on call or returned
TDB Character*256 Set to the name of a database.
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 122 of 149
TQ-Interface Programmer Guide
TQDEFEL
Fortran TQDEFEL(ELNAM, IWSG, IWSE)
C-interface tq_defel(TC_STRING element,TC_INT* iwsg,TC_INT* iwse);
Full name: Define Element.
Purpose: Define a system element.
IERR = 1011 Element not included in the chosen database. IERR = 1012 Element
Comments:
already defined.
Arguments
Name Type Value set on call or returned
ELNAM Character*2 Set to the name of an element.
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 123 of 149
TQ-Interface Programmer Guide
TQREJEL
Fortran TQREJEL(ELNAM, IWSG, IWSE)
C-interface tq_rejel(TC_STRING element,TC_INT* iwsg,TC_INT* iwse);
Full name: Reject Element.
Purpose: Reject a defined system element.
IERR = 1013 Element not included in the chosen database.
Comments:
IERR = 1014 Element already rejected.
Arguments
Name Type Value set on call or returned
ELNAM Character*2 Set to the name of an element.
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 124 of 149
TQ-Interface Programmer Guide
TQREJPH
Fortran TQREJPH(PHNAM, IWSG, IWSE)
C-interface tq_rejph(TC_STRING phase,TC_INT* iwsg,TC_INT* iwse);
Full name: Reject Phase.
Purpose: Reject a system phase.
IERR = 1017 Phase not included in the chosen database.IERR = 1018 Phase already
Comments:
rejected.
Arguments
Name Type Value set on call or returned
Set to a phase name
PHNAM Character*24
If * is used then all phases
are rejected
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 125 of 149
TQ-Interface Programmer Guide
TQRESPH
Fortran TQRESPH(PHNAM, IWSG, IWSE)
C-interface tq_resph(TC_STRING phase,TC_INT* iwsg,TC_INT* iwse);
Full name: Restore Phase.
Purpose: Restore a rejected system phase.
IERR = 1015 Phase not included in the chosen database.
Comments:
IERR = 1016 Phase already restored.
Arguments
Name Type Value set on call or returned
Set to a phase name
PHNAM Character*24
If * is used then all
phases are rejected
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 126 of 149
TQ-Interface Programmer Guide
TQLISPH
Fortran TQLISPH(PH_ARR, N, IWSG, IWSE)
tq_lisph(tc_phases_strings* phases,TC_INT* num,TC_INT* iwsg,TC_INT*
C-interface
iwse);
Full name: List System Phase.
Purpose: List all phases (both rejected and restored) available for the defined system.
Arguments
Name Type Value set on call or returned
PH_ARR Character*24 array Return phase names.
N Integer Return the total number of phases
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 127 of 149
TQ-Interface Programmer Guide
TQLISSF
Fortran TQLISSF(PH_ARR, N, IWSG, IWSE)
tq_lissf(tc_phases_strings* phases,TC_INT* num,TC_INT* iwsg,TC_INT*
C-interface
iwse);
Full name: List Selected System Phase.
Purpose: List phases not rejected for the defined system.
Arguments
Name Type Value set on call or returned
PH_ARR Character*24 array Return phase names.
N Integer Return the total number of phases
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 128 of 149
TQ-Interface Programmer Guide
TQGDAT
Fortran TQGDAT(IWSG, IWSE)
C-interface tq_gdat(TC_INT* iwsg,TC_INT* iwse);
Full name: Get Data.
Purpose: Get data for the defined system from the chosen database.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 129 of 149
TQ-Interface Programmer Guide
TQREJSY
Fortran TQREJSY(IWSG, IWSE)
C-interface tq_rejsy(TC_INT* iwsg,TC_INT* iwse);
Full name: Reject system.
Reject the defined system and reinitiate the workspace in order to do a completely
Purpose: new calculation for a different system selected from the same or a different
database.
In any application programs, either "TQINI" on page 19 or "TQINI3" on page 18
should be called only once. If there is a need to do a completely new calculation on
Comments: a totally different system without exiting the application program, one should call
TQREJS instead before going to (open a new database and) define a new system, get
data, and make calculations.
Arguments
Name Type Value set on call or returned
IWSG Integer array Workspace
IWSE Integer array Workspace
Database Subroutines ǀ 130 of 149
TQ-Interface Programmer Guide
Adaptive Interpolation Schemes
"About Adaptive Interpolation Schemes" on page 14
In order to perform a simulation using the scheme, the TQ-library must be initialized in the
normal way using the routine "TQINI" on page 19 and thermodynamic information must be
loaded, usually with the "TQRFIL" on page 22 routine.
The scheme is then initialized using the TQIPS_INIT_TOP routine and each branch in the
calculation is initialized using the TQIPS_INIT_BRANCH routine. For each set of interpolated
values which are to be defined and obtained from a certain branch of the scheme, the TQIPS_
INIT_FUNCTION routine is called. The values for all functions defined in the branch are then
returned using the TQIPS_GET_VALUE routine.
Purpose Subroutine
Initiate the interpolation scheme "TQIPS_INIT_TOP" on the next page
Initiate a branch in the interpolation scheme "TQIPS_INIT_BRANCH" on page 133
Define a function or state variable to be interpolated "TQIPS_INIT_FUNCTION" on page 136
Retrieve the interpolated value "TQIPS_GET_VALUE" on page 137
Write the data of the interpolation scheme to file. "TQIPS_WRITE_IPS_DATA_TO_FILE" on page 138
Read interpolation scheme data from file. "TQIPS_READ_IPS_DATA_FROM_FILE" on page 139
Get statistics on the usage of the interpolation scheme. "TQIPS_GET_MEMORY_USAGE" on page 140
Adaptive Interpolation Schemes ǀ 131 of 149
TQ-Interface Programmer Guide
TQIPS_INIT_TOP
Fortran TQIPS_INIT_TOP(IERR, IWSG, IWSE)
C-interface tq_ips_init_top(TC_INT* err,TC_INT* iwsg,TC_INT* iwse)
Full name: Initiate the top structure of the adaptive interpolation scheme.
Initiates the top structure of the interpolation scheme which may contain several
Purpose:
branches with different conditions, phases and values to be interpolated.
Comments: IERR is returned with 0 if no error occurs.
Arguments
Name Type Value set on call or returned
IERR Integer Returns the error code.
IWSG Integer array Workspace.
IWSE Integer array Workspace.
Adaptive Interpolation Schemes ǀ 132 of 149
TQ-Interface Programmer Guide
TQIPS_INIT_BRANCH
TQIPS_INIT_BRANCH(TISCOND, TISCNST, PISCOND, PISCNST, IDEPEL,
Fortran IDISCRT, NSTEP, IPHSTA, T, TMIN, TMAX, P, PMIN, PMAX, RMEMFR,
PHAMNT,XMIN, XMAX, IBRANCH, IERR IWSG, IWSE
tq_ips_init_branch(TC_BOOL t_is_condition, TC_BOOL t_is_constant, TC_
BOOL p_is_condition, TC_BOOL p_is_constant, TC_BOOL* independent_
elements,TC_INT dicretization_type, TC_INT nr_of_steps, TC_INT* state_
C-interface of_phases, TC_FLOAT t, TC_FLOAT tmin, TC_FLOAT tmax,TC_FLOAT p,TC_
FLOAT pmin, TC_FLOAT pmax, TC_FLOAT memory_fraction, TC_FLOAT*
amount_of_phases, TC_FLOAT* xmin, TC_FLOAT* xmax, TC_INT* branch_
nr, TC_INT* err, TC_INT* iwsg, TC_INT* iwse)
Full name: Initiate a branch of the adaptive interpolation scheme.
Initiates a branch of the interpolation scheme with a set of conditions, phases and
Purpose:
values to be interpolated.
The size of the arrays IDEPEL, XMIN and XMAX are defined as the number of all
components supplied by TQGNC must be provided in the same order as supplied by
TQGCOM.Composition conditions are set as the normalized number of moles for
each component (N(c) =value).The size of the arrays IPHSTA and PHAMNT are
Comments: defined as the number of all phases supplied by TQGNP must be provided in the
same order as supplied by TQGPN.The allocation of memory to each branch is
performed at the first time values are retrieved using TQIPS_GET_VALUE, therefore
some considerations must be made when using several branches in order to
allocate the same amount of memory to each branch.
Arguments
Name Type Value set on call or returned
Set to TRUE if temperature is a condition
TISCOND Logical
in this branch.
Set to TRUE if temperature is constant in
TISCNST Logical
this branch.
Set to TRUE if pressure is a condition in
PISCOND Logical
this branch.
Set to TRUE if pressure is constant in this
PISCNST Logical
branch.
Adaptive Interpolation Schemes ǀ 133 of 149
TQ-Interface Programmer Guide
TQIPS_INIT_BRANCH(TISCOND, TISCNST, PISCOND, PISCNST, IDEPEL,
Fortran IDISCRT, NSTEP, IPHSTA, T, TMIN, TMAX, P, PMIN, PMAX, RMEMFR,
PHAMNT,XMIN, XMAX, IBRANCH, IERR IWSG, IWSE
tq_ips_init_branch(TC_BOOL t_is_condition, TC_BOOL t_is_constant, TC_
BOOL p_is_condition, TC_BOOL p_is_constant, TC_BOOL* independent_
elements,TC_INT dicretization_type, TC_INT nr_of_steps, TC_INT* state_
C-interface of_phases, TC_FLOAT t, TC_FLOAT tmin, TC_FLOAT tmax,TC_FLOAT p,TC_
FLOAT pmin, TC_FLOAT pmax, TC_FLOAT memory_fraction, TC_FLOAT*
amount_of_phases, TC_FLOAT* xmin, TC_FLOAT* xmax, TC_INT* branch_
nr, TC_INT* err, TC_INT* iwsg, TC_INT* iwse)
Set to TRUE for each element for which
IDEPEL Logical array
conditions are present.
Indicates the type of discretization
IDISCRT Integer
where: 1=linear2=logarithmic
Set to the logarithm (10 base) number of
steps to be used to interpolate in the
NSTEP Integer
temperature / pressure / composition
space.
Set to the status for the phases in this
branch, where:
IPHSTA Integer array
1=ENTERED, 2=SUSPENDED,
3=DORMANT, 4=FIXED
Double precision Set to temperature if temperature is a
T condition, otherwise used as starting
value.
TMIN Double precision Set to lower limit of temperature range.
TMAX Double precision Set to upper limit of temperature range.
Set to pressure if pressure is a condition,
P Double precision
otherwise used as starting value.
PMIN Double precision Set to lower limit of pressure range.
PMAX Double Precision Set to upper limit of pressure range.
Set to the fraction of the amount of free
RMEMFR Double precision
physical memory to be allocated to the
Adaptive Interpolation Schemes ǀ 134 of 149
TQ-Interface Programmer Guide
TQIPS_INIT_BRANCH(TISCOND, TISCNST, PISCOND, PISCNST, IDEPEL,
Fortran IDISCRT, NSTEP, IPHSTA, T, TMIN, TMAX, P, PMIN, PMAX, RMEMFR,
PHAMNT,XMIN, XMAX, IBRANCH, IERR IWSG, IWSE
tq_ips_init_branch(TC_BOOL t_is_condition, TC_BOOL t_is_constant, TC_
BOOL p_is_condition, TC_BOOL p_is_constant, TC_BOOL* independent_
elements,TC_INT dicretization_type, TC_INT nr_of_steps, TC_INT* state_
C-interface of_phases, TC_FLOAT t, TC_FLOAT tmin, TC_FLOAT tmax,TC_FLOAT p,TC_
FLOAT pmin, TC_FLOAT pmax, TC_FLOAT memory_fraction, TC_FLOAT*
amount_of_phases, TC_FLOAT* xmin, TC_FLOAT* xmax, TC_INT* branch_
nr, TC_INT* err, TC_INT* iwsg, TC_INT* iwse)
interpolation scheme for this branch
(value < 1.0). If a value larger than 1.0 if
set, it is interpreted as the number of
megabytes allocated to the branch.
Set to the amount of the phase if
PHAMNT Double precision array
defined as a fixed phase with IPHSTA.
Set to the lower limit of the composition
XMIN Double precision array
range of each component.
Set to the upper limit of the composition
XMAX Double precision array
range of each component.
Set to branch number for which the
IBRANCH Integer
variable in STRING is to be interpolated.
IERR Integer Returns error code.
IWSG Integer array Workspace.
IWSE Integer array Workspace
Adaptive Interpolation Schemes ǀ 135 of 149
TQ-Interface Programmer Guide
TQIPS_INIT_FUNCTION
Fortran TQIPS_INIT_FUNCTION(STRING, IBRANCH, IERR, IWSG, IWSE)
tq_ips_init_function(TC_STRING function_string, TC_INT branch_nr, TC_
C-interface
INT* err, TC_INT* iwsg, TC_INT* iwse);
Initiates a function for a specific branch whose value(s) are to be retrieved from the
Full name:
adaptive interpolation scheme.
Initiates a function or state variable for a specific branch whose value(s) are to be
Purpose:
retrieved from the adaptive interpolation scheme.
Arguments
Name Type Value set on call or returned
Set to the name of the function or state variable to be
STRING Character*128 interpolated, wildcards (*) may be used in place of
element and/or phase names.
Set to branch number for which the variable in STRING is
IBRANCH Integer
to be interpolated.
IERR Integer Returns the error code.
IWSG Integer array Workspace
IWSE Integer array Workspace
Adaptive Interpolation Schemes ǀ 136 of 149
TQ-Interface Programmer Guide
TQIPS_GET_VALUE
TQIPS_GET_VALUE(IBRANCH, NOSCHEME, ARR, RESULT, IERR, ISHORT,
Fortran
IWSG, IWSE)
tq_ips_get_value(TC_INT branch_nr, TC_INT noscheme, TC_FLOAT*
C-interface variable_values, TC_FLOAT* function_values, TC_INT* err, TC_INT*
shortcut, TC_INT* iwsg,TC_INT* iwse);
Full name: Retrieve interpolated value(s) from the adaptive interpolation scheme.
Retrieves all the values defined by all TQIPS_INIT_FUNCTION defined for branch
Purpose:
IBRANCH in sequential order.
Arguments
Name Type Value set on call or returned
IBRANCH Integer Set to branch number.
NOSCHEME Integer Set to 1 if the interpolation scheme is to be disabled.
Array set to the mole-fractions of all the components
followed by the temperature and the pressure, if a
ARR Double precision array
component is dependent the value may be arbitrary. The
same applies if the temperature or pressure is constant.
Returns the interpolated values in the same order as
RESULT Double precision array
they were defined in TQS_INIT_FUNCTION.
IERR Integer Returns the error code.
Set to the last returned value or zero, 0.
ISHORT Integer Returns a shortcut to data pertaining to the grid point in
virtual composition/temperature/pressure space for the
values in ARR
IWSG Integer array Workspace.
IWSE Integer array Workspace.
Adaptive Interpolation Schemes ǀ 137 of 149
TQ-Interface Programmer Guide
TQIPS_WRITE_IPS_DATA_TO_FILE
Fortran TQIPS_WRITE_IPS_DATA_TO_FILE(FILENAME,IERR,IWSG,IWSE)
tq_ips_write_ips_data_to_file(TC_STRING filename, TC_INT* ierr, TC_INT*
C-interface
iwsg, TC_INT* iwse)
Full name: Write the data of the interpolation scheme to file.
To save all the data of the interpolation scheme in order to read them at a later time
Purpose:
with routine tqips_read_ips_data_from_file.
Arguments
Name Type Value set on call or returned
FILENAME Character*256 The name of the file to be saved
IERR Integer Returns the error code
IWSG Integer array Workspace
IWSE Integer array Workspace
Adaptive Interpolation Schemes ǀ 138 of 149
TQ-Interface Programmer Guide
TQIPS_READ_IPS_DATA_FROM_FILE
TQIPS_READ_IPS_DATA_FROM_FILE(FILENAME, MEMORY_FRACTION,
Fortran
IERR, IWSG, IWSE)
tq_ips_read_ips_data_from_file(TC_STRING filename, TC_FLOAT*
C-interface
memory_fraction, TC_INT* ierr, TC_INT* iwsg, TC_INT* iwse)
Full name: Read interpolation scheme data from file.
To read from file interpolation scheme data that has been saved previously with
Purpose:
routine tqips_write_ips_data_to_file.
If memory_fraction has a value smaller than zero the amount of allocated memory
will be determined by the value read from file. If memory_fraction is larger than
Comments:
zero it will be interpreted in the same way as argument RMEMFR of routine tqips_
init_branch.
Arguments
Name Type Value set on call or returned
FILENAM Character*256 The name of the file to be read
MEMORY_
double precision See comment
FRACTION
IERR Integer Returns the error code
IWSG Integer array Workspace
IWSE Integer array Workspace
Adaptive Interpolation Schemes ǀ 139 of 149
TQ-Interface Programmer Guide
TQIPS_GET_MEMORY_USAGE
TQIPS_GET_MEMORY_USAGE(IBRANCH, FRACTION, ISLOTS,
Fortran
IUSEDSLOTS, ICALLS, IEQCALCS, IERR, IWSG, IWSE)
tq_ips_get_memory_usage(TC_INT branch_nr, TC_FLOAT* fraction,TC_
INT* total_number_of_data_slots, TC_INT* number_of_used_data_slots,
C-interface
TC_INT* total_number_of_calls, TC_INT* total_number_of_equil_calcs,
TC_INT* ierr,TC_INT* iwsg,TC_INT* iwse)
Full name: Get statistics on the usage of the interpolation scheme.
Purpose: To get some statistics on the performance of the interpolation scheme.
Arguments
Name Type Value set on call or returned
If IBRANCH>0 it is the branch number
for which the data should be returned. If
IBRANCH Integer
IBRANCH=0 then data is returned
summed over all branches.
This is simply equal to
FRACTION double precision
IUSEDSLOTS/ISLOTS
ISLOTS Integer The total number of data slots allocated
IUSEDSLOTS Integer The number of used data slots
ICALLS Integer The number of calls to tqips_get_value
The number of equilibrium calculations
IEQCALCS Integer performed by Thermo-Calc on behalf of
the interpolation scheme
IERR Integer error code
IWSG Integer array Workspace
IWSE Integer array Workspace
Adaptive Interpolation Schemes ǀ 140 of 149
TQ-Interface Programmer Guide
Composition Set Reordering Routines
Purpose Subroutine
Initialize IWSR workspace for reordering of CS in TQ. "TQROINIT" on the next page
Set ideal composition in this phase "TQSETRX" on page 143
Reorder CS in current EQ "TQORDER" on page 144
List content of IWSR set by user. "TQLROX" on page 145
Composition Set Reordering Routines ǀ 141 of 149
TQ-Interface Programmer Guide
TQROINIT
Fortran TQROINIT(NWSR, IWSR, IWSG, IWSE)
C-interface tq_roinit( TC_INT nwsr, TC_INT* iwsr,TC_INT* iwsg, TC_INT* iwse);
Full name: Initialize IWSR workspace for reordering of CS in TQ.
With this subroutine the application program initializes the Thermo-Calc package for
Purpose: use of the reordering subroutines. It must be called before using any of the
subroutines TQSETRX, TQORDER, TQLROX.
Comments: NWSR=1000 should be enough for several composition sets
Arguments
Name Type Value set on call or returned
On call set to size of the workspace
NWSR Integer
IWSR.
Memory area for storage of data inside
IWSR Integer array
the package.
IWSG Integer array Workspace
IWSE Integer array Workspace
Composition Set Reordering Routines ǀ 142 of 149
TQ-Interface Programmer Guide
TQSETRX
Fortran TQSETRX(PHASE, X, IWSR, IWSG, IWSE)
tq_setrx(TC_STRING phase, TC_FLOAT* x, TC_INT* iwsr, TC_INT* iwsg,
C-interface
TC_INT* iwse);
Full name: Set ideal composition in this phase
Purpose: Store composition of phase in IWSR for future use.
Comments: The order in the X array is the order of the components in the system
Arguments
Name Type Value set on call or returned
Phase Character*24 Phase name (e.g. 'fcc#2')
On call set to the ideal composition in this
X Double precision array
composition set in this phase.
IWSR Integer array Workspace
IWSG Integer array Workspace
IWSE Integer array Workspace
Composition Set Reordering Routines ǀ 143 of 149
TQ-Interface Programmer Guide
TQORDER
Fortran TQORDER(IWSR, IWSG, IWSE)
C-interface tq_order(TC_INT* iwsr, TC_INT* iwsg,TC_INT* iwse);
Full name: Reorder CS in current EQ
The ideal composition set by the user is used to reorder the CS in respective phase
Purpose:
to minimize the distance compared to present eq.
Calling routines more than once in a row should affect nothing. Routines minimize
the distance between the set ideal composition and the composition found in the
Comments:
present equilibria, and reorder the CS in the equilibria to achieve the minima. This
does not affect the properties of the equilibria.
Arguments
Name Type Value set on call or returned
IWSR Integer array Workspace
IWSG Integer array Workspace
IWSE Integer array Workspace
Composition Set Reordering Routines ǀ 144 of 149
TQ-Interface Programmer Guide
TQLROX
Fortran TQLROX(IWSR, IWSG, IWSE)
C-interface tq_lrox(TC_INT* iwsr,TC_INT* iwsg,TC_INT* iwse);
Full name: List content of IWSR set by user.
List the ideal composition set in the output unit using TQSETRX in IWSR. It is for
Purpose:
debugging.
Arguments
Name Type Value set on call or returned
IWSR Integer array Workspace
IWSG Integer array Workspace
IWSE Integer array Workspace
Composition Set Reordering Routines ǀ 145 of 149
TQ-Interface Programmer Guide
Compiler Settings
"Programming Languages" on page 8
In the compiler flag paths, <libraryversion> is the current name of the library that
changes between software releases. Look through your operating system’s file
structure to determine the current name.
In this section:
Compiling FORTRAN Code 147
Compiling C Code 149
Compiler Settings ǀ 146 of 149
TQ-Interface Programmer Guide
Compiling FORTRAN Code
There is different OS support for Windows and Linux as shown below.
Windows: Visual Studio 2019, Intel one API 2024.0
64-bit configuration
Compiler flags:
/integer_size:64
/real_size:64
/double_size:64
/iface:default
Example:
ifort /integer_size:64 /real_size:64 /double_size:64 /iface:default /c
tqex01.F
ifort/exe:tqex01.exe tqex01.obj libtq-win-x64-<libraryversion>.lib
If you are using a newer compiler than the one supported, you might need to use
hyphen (-) instead of underscore (_) when specifying these compiler switches:
/integer_size /real_size /double_size would then be /integer-size /real-
size /double-size.
Linux: GNU compiler version 9.4
64-bit configuration
Compiler flags:
-fdefault-real-8
-fdefault-double-8
-fdefault-integer-8
Example:
gfortran –c -fdefault-real-8 -fdefault-double-8 \fdefault-integer-8 tqex01.F
Compiler Settings ǀ 147 of 149
TQ-Interface Programmer Guide
gfortran –o tqex01 tqex01.o libtq-linux-x86_64-gfortran-<libraryversion>.so
Linux: Intel oneAPI 2024.0
64-bit configuration
Compiler flags:
-real-size 64
-double-size 64
-integer-size 64
Example:
ifort –c real-size 64 -double-size 64 \ integer-size 64 tqex01.F
ifort –o tqex01 tqex01.o libtq-linux-x86_64-ifort-<libraryversion>.so
Compiler Settings ǀ 148 of 149
TQ-Interface Programmer Guide
Compiling C Code
When compiling the C-code it is necessary to include the files tqroot.h and tc_data_defs.h,
therefore the path to where these files are located must be specified.
Windows: Visual Studio 2019
C programs linked with TQ in Windows, must use release libraries (/MT or /MD)
due to clashes in the memory allocation routines causing the global minimization
procedure to fail if debug libraries are used.
64-bit configuration
Compiler flags:
/DWIN32
/DWIN64
/I..\tq\C\include
Example:
cl /c /DWIN32 /DWIN64 /I..\tq\C\include tqex01.c
link /OUT:tqex01.exe tqex01.obj libtq-win-x64-<libraryversion>.lib
Linux: GNU compiler version 9.4
64-bit configuration
Compiler flags:
-I../tq/C/include
Example:
gcc –c -I../tq/C/include tqex01.c
gcc –o tqex01 tqex01.o libtq-linux-x86_64-gfortran-<libraryversion>.so
Compiler Settings ǀ 149 of 149
You might also like
- Partial Differential Equation With MatlabNo ratings yetPartial Differential Equation With Matlab284 pages
- Thermo-Calc Console Mode Example MacrosNo ratings yetThermo-Calc Console Mode Example Macros549 pages
- ANSYS USER Material Subroutine USERMAT 1999 PDF100% (2)ANSYS USER Material Subroutine USERMAT 1999 PDF22 pages
- Thermo-Calc Console Mode Example MacrosNo ratings yetThermo-Calc Console Mode Example Macros542 pages
- Computational Tools for Materials ScienceNo ratings yetComputational Tools for Materials Science40 pages
- ANSYS Chemkin-Pro Application Programming Interface ManualNo ratings yetANSYS Chemkin-Pro Application Programming Interface Manual210 pages
- UTF-8 - Industrial Temperature Measurement SDK (Linux x64) Quick Development ManualNo ratings yetUTF-8 - Industrial Temperature Measurement SDK (Linux x64) Quick Development Manual7 pages
- Thermo-Calc Console Mode Example MacrosNo ratings yetThermo-Calc Console Mode Example Macros520 pages
- A Mathcad Function Set For Solving Thermodynamics ProblemsNo ratings yetA Mathcad Function Set For Solving Thermodynamics Problems19 pages
- Session 12b3 Use of The MATLAB Graphical User Interface Development Environment For Some Control System ApplicationsNo ratings yetSession 12b3 Use of The MATLAB Graphical User Interface Development Environment For Some Control System Applications5 pages
- Distribution of Practical Work and Brief Introduction To Thermo-Calc and AssessmentNo ratings yetDistribution of Practical Work and Brief Introduction To Thermo-Calc and Assessment27 pages
- Terms Conditions Rotary Foundation District Grants enNo ratings yetTerms Conditions Rotary Foundation District Grants en10 pages
- Influence of Postbuild Microstructure On The ElectNo ratings yetInfluence of Postbuild Microstructure On The Elect21 pages
- Thermo Calc Graphical Mode Examples GuideNo ratings yetThermo Calc Graphical Mode Examples Guide417 pages
- Additive Manufacturing Module-User GuideNo ratings yetAdditive Manufacturing Module-User Guide274 pages
- Diagnostics and Monitoring of The Operating Condition of Steam-Turbine BladesNo ratings yetDiagnostics and Monitoring of The Operating Condition of Steam-Turbine Blades7 pages
- Comparative Study of The Damping Performance of CoNo ratings yetComparative Study of The Damping Performance of Co6 pages
- Hot Deformation and Dynamic Recrystallization of 17-4 PH Stainless SteelNo ratings yetHot Deformation and Dynamic Recrystallization of 17-4 PH Stainless Steel11 pages
- High and Low Cycle Fatigue Properties of 17-4 PH Manufactured Via Selective Laser Melting in As Built, Machined and Hipped ConditionsNo ratings yetHigh and Low Cycle Fatigue Properties of 17-4 PH Manufactured Via Selective Laser Melting in As Built, Machined and Hipped Conditions11 pages
- Estimating The First-Year Corrosion Losses of StruNo ratings yetEstimating The First-Year Corrosion Losses of Stru17 pages
- MPI Tutorial: MPI (Message Passing Interface)No ratings yetMPI Tutorial: MPI (Message Passing Interface)29 pages
- Parallel-Vector Equation Solvers For Finite Element Engineering ApplicationsNo ratings yetParallel-Vector Equation Solvers For Finite Element Engineering Applications15 pages
- Programming Languages' Lecture Notes by Hüsnü Yenigün (CS305) (Sabancı University)No ratings yetProgramming Languages' Lecture Notes by Hüsnü Yenigün (CS305) (Sabancı University)259 pages
- Un 1988 Mortpak-The United Nations Software Package For Mortality MeasurementNo ratings yetUn 1988 Mortpak-The United Nations Software Package For Mortality Measurement273 pages
- Gary F. Margrave - Michael P. Lamoureux - Numerical Methods of Exploration Seismology - With Algorithms in Matlab (R) - Cambridge University Press (2019) PDF100% (1)Gary F. Margrave - Michael P. Lamoureux - Numerical Methods of Exploration Seismology - With Algorithms in Matlab (R) - Cambridge University Press (2019) PDF457 pages
- Introduction To Programming With Fortran 90: Advanced I/O and FilesNo ratings yetIntroduction To Programming With Fortran 90: Advanced I/O and Files27 pages
