ATOM_MANIPULATION


Function

Atom_Manipulation contains procedures for the identification and selection of atoms.

Dependencies

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


Public Variables

None.

Public Procedures

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.


ATOM_NUMBER

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.




ATOM_SELECTION

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.
PRINT Logical In Yes The print flag.




ATOM_SELECTION_BY_DISTANCE

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.
PRINT 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".




Stability

Stable.



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