POP File Syntax
It is recommended that you specify an experimental equilibrium as close as possible to actual experimental conditions. Ideally, there is information about the set of stable phases, temperature, pressure and some or all compositions for the equilibrium.
In addition, it is recommended that you keep the POP file well-organised and extensively commented. This is especially important if someone else reassesses the system when new experimental information is available.
If you have too many equilibria defined in your file, or if you define equilibria with different sets of components in the same file, then you must divide the POP file in blocks (using the FLUSH_BUFFER command). You know whether you have defined too many equilibria for one block when you compile the file. A too large number of equilibria leads to an error message when the file is compiled.
If you use the DEFINE_COMPONENTS command, then it must be the first command in the POP file (or if you have several blocks, DEFINE_COMPONENTS can also be put as the first command after flush_buffer). This is because the command automatically reinitiates the current workspace, so the effect of any commands placed before it are not saved.
The last command in the POP file should always be SAVE_WORKSPACES .
Legal Commands in a POP File
The following commands can be used in a POP file.
- ADVANCED_OPTIONS
- CHANGE_STATUS
- COMMENT
- CREATE_NEW_EQUILIBRIUM
- DEFINE_COMPONENTS
- ENTER_SYMBOL
- EVALUATE_FUNCTIONS
- EXPERIMENT
- EXPORT
- FLUSH_BUFFER
- IMPORT
- LABEL_DATA
- SAVE_WORKSPACES
- SET_ALL_START_VALUES
- SET_ALTERNATE_CONDITION
- SET_CONDITION
- SET_NUMERICAL_LIMITS
- SET_REFERENCE_STATE
- SET_START_VALUE
- SET_WEIGHT
- TABLE_HEAD, TABLE_VALUES and TABLE_END