SEQUENCE


Function

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.

Dependencies

Module Variables
DEFINITIONS LINE_LENGTH
FILES NEXT_UNIT
IO_UNITS OUTPUT
STATUS ERROR


Public Variables

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.


Public Procedures

There are five public subroutines in this module.

SubroutinePurpose
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.


SEQUENCE_ALLOCATE

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.




SEQUENCE_INITIALIZE

There are no arguments for this subroutine.



SEQUENCE_PRINT

There are no arguments for this subroutine.



SEQUENCE_SUMMARY

There are no arguments for this subroutine.



SEQUENCE_WRITE

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.




Stability

The data in this module may well be reorganized in the same way as that in the module ATOMS.



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