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:
- underscore (
_) - full stop (
.) - parentheses
(and) - plus (
+) - minus (
-) - 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:
- TQGCOM returns the total number of components and all component names
- TQGSCI returns the index of one component name
- TQSCOM enables you to re-define the components.
The component index is used in most subroutines for defining conditions, etc.
Components can be suspended by TQCSSC, thus leaving gaps in the component list because suspending one component does not change the sequential numbering. The logical function TQGSSC 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:
- TQGNP for the total number of phases
- TQGPN for the name of a phase
- TQGPI for the name of its index
- TQGNPC for the number of phase constituents
Phases can be suspended or set dormant by TQCSP, thus leaving gaps in the list because suspending one phase does not change the sequential numbering. The logical function TQGSP 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: