XYZ_IO contains procedures for reading and writing coordinate files in XYZ format.
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. |
None.
There are three public subroutines in this module.
Subroutine | Purpose |
---|---|
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. |
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. |
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. |
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. |
Stable.