Sequence holds variables that define how a system is divided into subsystems and residues and contains various procedures for manipulating this data.
This module is discussed in chapter 2 of the book A Practical Introduction to the Simulation of Molecular Systems.
Module | Variables |
---|---|
DEFINITIONS | LINE_LENGTH |
FILES | NEXT_UNIT |
IO_UNITS | OUTPUT |
STATUS | ERROR |
There are two public parameters, two public scalar variables and four public array variables in this module.
Variable | Type | Parameter | Size | Purpose |
---|---|---|---|---|
RESIDUE_NAME_LENGTH | Integer | Yes | Scalar | The maximum length of a residue name. |
SUBSYSTEM_NAME_LENGTH | Integer | Yes | Scalar | The maximum length of a subsystem name. |
NRESID | Integer | No | Scalar | The number of residues in the system. |
NSUBSYS | Integer | No | Scalar | The number of subsystems in the system. |
RESIND | Integer | No | (1:NRESID+1) | The residue index array. |
RESNAM | Character ( Len = RESIDUE_NAME_LENGTH ) | No | (1:NRESID) | The residue names. |
SUBIND | Integer | No | (1:NSUBSYS+1) | The subsystem index array. |
SUBNAM | Character ( Len = RESIDUE_NAME_LENGTH ) | No | (1:NSUBSYS) | The subsystem names. |
There are five public subroutines in this module.
Subroutine | Purpose |
---|---|
SEQUENCE_ALLOCATE | Allocate the SEQUENCE arrays and initialize the scalar variables. |
SEQUENCE_INITIALIZE | Initialize the SEQUENCE variables. |
SEQUENCE_PRINT | Print out the full sequence data for the system. |
SEQUENCE_SUMMARY | Print out a summary about the residues and subsystems in the system. |
SEQUENCE_WRITE | Write out a DYNAMO format sequence file. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
NRES | Integer | In | No | The number of residues in the system. |
NSUB | Integer | In | No | The number of subsystems in the system. |
There are no arguments for this subroutine.
There are no arguments for this subroutine.
There are no arguments for this subroutine.
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
FILE | Character ( Len = * ) | In | Yes | The name of the file to which to write the sequence. |
Error | Meaning |
---|---|
I/O Error. | There is a problem with the sequence file. |
The data in this module may well be reorganized in the same way as that in the module ATOMS.