Atom_Manipulation contains procedures for the identification and selection of atoms.
Module | Variables |
---|---|
DEFINITIONS | DP |
ELEMENTS | NELEMENTS, SYMBOL |
IO_UNITS | OUTPUT |
STATUS | ERROR |
STRING | TO_UPPER_CASE |
ATOMS | ATMCRD, ATMNAM, NATOMS |
SEQUENCE | NRESID, NSUBSYS, RESIND, RESNAM, SUBIND, SUBNAM |
None.
There are three public functions in this module.
Function | Type | Purpose |
---|---|---|
ATOM_NUMBER | Integer | Return the sequence number of an atom. |
ATOM_SELECTION | Logical(1:NATOMS) | Return an atom selection based on name criteria. |
ATOM_SELECTION_BY_DISTANCE | Logical(1:NATOMS) | Return an atom selection based on distance criteria. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
ATOM_NAME | Character ( Len = * ) | In | No | The atom's name. |
RESIDUE_NUMBER | Integer | In | No | The number of the residue within the subsystem in which the atom appears. |
SUBSYSTEM_NAME | Character ( Len = * ) | In | No | The name of the subsystem in which the atom appears. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
ATOM_NAME | Character ( Len = * ) (:) | In | Yes | An atom name array. |
ATOM_NUMBER | Integer(:) | In | Yes | An atom number array. |
RESIDUE_NAME | Character ( Len = * ) (:) | In | Yes | A residue name array. |
RESIDUE_NUMBER | Integer(:) | In | Yes | A residue number array. |
SUBSYSTEM_NAME | Character ( Len = * ) (:) | In | Yes | A subsystem name array. |
Logical | In | Yes | The print flag. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
TEST | Character ( Len = 1 ) | In | No | The test to use in determining the selection. |
CUTOFF | Real | In | No | The cutoff distance to use. |
POINTS | Real(1:3,:) | In | No | The reference points for the selection. |
INCLUSION | Character ( Len = * ) | In | Yes | The test inclusion option. |
Logical | In | Yes | The print flag. |
Error | Meaning |
---|---|
Invalid POINTS array. | The POINTS array has the wrong dimensions. |
Invalid TEST argument. | TEST does not contain one of the characters, ">", "+", "<" or "-". |
Unknown INCLUSION option. | INCLUSION is neither of the strings "RESIDUE" or "SUBSYSTEM". |
Stable.