XYZ_IO


Function

XYZ_IO contains procedures for reading and writing coordinate files in XYZ format.

Dependencies

Module Variables
DEFINITIONS DP
ELEMENTS MASS
FILES NEXT_UNIT
IO_UNITS INPUT, OUTPUT
PARSING Most public items in the module.
STATUS ERROR
STRING DECODE_INTEGER, TO_UPPER_CASE
ATOMS Most public items in the module.
SYMMETRY Most public items in the module.


Public Variables

None.

Public Procedures

There are three public subroutines in this module.

SubroutinePurpose
XYZ_DEFINE Read an XYZ file and redefine the system.
XYZ_READ Read an XYZ file using an existing system definition.
XYZ_WRITE Write an XYZ file for the current system.


XYZ_DEFINE

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


Error Meaning
I/O Error. There is a problem with the XYZ file.
Invalid number of atoms. The number of atoms specified in the file is zero or negative.




XYZ_READ

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In Yes The XYZ file name.
DATA Real(1:3,1:NATOMS) Out Yes The data read from the file is to be put here.


Error Meaning
I/O Error. There is a problem with the XYZ file.
Invalid number of atoms. The number of atoms in the file does not match the number in the currently defined system.
Atom number mismatch. One of the atoms in the file has an atomic number that does not match with the equivalent atom in the currently defined system.




XYZ_WRITE

Argument Type Intent Optional Purpose
FILE Character ( Len = * ) In Yes The XYZ file name.
DATA Real(1:3,1:NATOMS) In Yes The data to be written.


Error Meaning
I/O Error. There is a problem with the XYZ file.




Stability

Stable.



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