ZMATRIX_IO


Function

ZMATRIX_IO contains procedures for reading and writing Z-matrix files in DYNAMO format.

The DYNAMO Z-matrix format is defined in chapter 12 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS UNDEFINED
DEFINITIONS DP
ELEMENTS MASS
FILES NEXT_UNIT
IO_UNITS INPUT, OUTPUT
PARSING Most public items in the module.
STATUS ERROR
ATOMS Most public items in the module.
SEQUENCE Most public items in the module.
SYMMETRY Most public items in the module.
ZMATRIX Most public items in the module.


Public Variables

None.

Public Procedures

There are three public subroutines in this module.

SubroutinePurpose
ZMATRIX_DEFINE Read a DYNAMO Z-matrix file and redefine the system.
ZMATRIX_READ Read a DYNAMO Z-matrix file using an existing system definition.
ZMATRIX_WRITE Write a DYNAMO Z-matrix file for the current system.


ZMATRIX_DEFINE

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In Yes The Z-matrix file name.


Error Meaning
I/O Error. There is a problem with the Z-matrix file.
Invalid atoms, residue or subsystem counter. The number of atoms, residues or subsystems is zero or negative.
SUBSYSTEM label invalid. There is no "Subsystem" tag.
SUBSYSTEM name length invalid. The subsystem name is either too short or too long.
Two SUBSYSTEM names are the same. Two subsystems have the same name.
Invalid number of residues in a subsystem. The number of residues in the subsystem is either zero or negative or so large that the number of residues specified at the top of the file is exceeded.
RESIDUE label invalid. There is no "Residue" tag.
RESIDUE number invalid. The residue number does not correspond to that expected in the sequence.
RESIDUE name length invalid. The residue name is either too short or too long.
Invalid number of atoms in a residue. The number of atoms in the residue is either zero or negative or so large that the number of atoms specified at the top of the file is exceeded.
ATOM name length invalid. The atom name is either too short or too long.
Two ATOM names are the same. Two atoms in a residue have the same name.
ATOM or RESIDUE number mismatch. The numbers of atoms or residues obtained after reading the file do not correspond to the numbers given at the top of the file.




ZMATRIX_READ

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In Yes The Z-matrix file name.


Error Meaning
I/O Error. There is a problem with the Z-matrix file.
Invalid atoms, residue or subsystem counter. The number of atoms, residues or subsystems does not correspond to that of the system already defined.
SUBSYSTEM label invalid. There is no "Subsystem" tag.
SUBSYSTEM name length invalid. The subsystem name is either too short or too long.
SUBSYSTEM name mismatch. The subsystem in the file does not correspond to that expected from the sequence.
Invalid number of residues in a subsystem. The number of residues in the subsystem does not correspond to that expected from the sequence.
RESIDUE label invalid. There is no "Residue" tag.
RESIDUE number invalid. The residue number does not correspond to that expected in the sequence.
RESIDUE name length invalid. The residue name is either too short or too long.
RESIDUE name mismatch. The residue name does not correspond to that expected from the sequence.
Too many atoms in a residue. There are too many atoms for a residue.
ATOM name length invalid. The atom name is either too short or too long.
ATOM number mismatch. There is a mismatch in the atomic numbers of equivalent atoms.
ATOM name mismatch. There is an unknown atom in the Z-matrix file or there is an atom missing.




ZMATRIX_WRITE

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In Yes The Z-matrix file name.


Error Meaning
The ATOMS and ZMATRIX modules are inconsistent. There is an inconsistency between the definitions given in the ATOMS and ZMATRIX data structures.
I/O Error. There is a problem with the Z-matrix file.




Stability

Stable.



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