MM_System_Edit contains procedures for changing the definition of a system.
Full details about the use of this module can be found in chapter 12 of the book A Practical Introduction to the Simulation of Molecular Systems.
Module | Variables |
---|---|
CONSTANTS | UNDEFINED |
DEFINITIONS | DP, FORCE_FIELD, MAX_RECORD_LENGTH, VERSION |
FILES | NEXT_UNIT |
IO_UNITS | OUTPUT |
STATUS | ERROR |
ATOMS | Most public items in the module. |
MM_TERMS | Most public items in the module. |
SEQUENCE | Most public items in the module. |
SYMMETRY | SYMMETRY_SUMMARY |
None.
There are two public subroutines in this module.
Subroutine | Purpose |
---|---|
MM_SYSTEM_APPEND | Join two systems together. |
MM_SYSTEM_DELETE | Delete some atoms of a system. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
FILE | Character ( Len = * ) | In | No | The name of the file containing the definition of the system that is to be appended to the existing one. |
Logical | In | Yes | A print flag. |
Error | Meaning |
---|---|
I/O Error in System File. | There is a problem with the system file. |
Invalid system file header. | The force field and/or version number of the system file do not agree with those of the library. |
I/O Error in Scratch File. | There is a problem with the scratch file needed by the subroutine. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
QSELECT | Logical(1:NATOMS) | In | No | An atom selection array. |
Logical | In | Yes | A print flag. |
Error | Meaning |
---|---|
I/O Error in Scratch File. | There is a problem with the scratch file needed by the subroutine. |
Stable.