CYANA Command: grid memory: Difference between revisions
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== Description == | == Description == | ||
Controls the storage of allowed dihedral angle values that have been determined by grid searches. These are stored in grid memories that provide for each dihedral angle in the molecule (not only in the current fragment) a fine grid with a spacing of 2° to store the allowed dihedral angle values. | |||
that have been determined by grid searches. These are stored in | The standard grid memory, '''A''', is used by the '''grid search''' and '''grid aco''' commands. Additional grid memories with user-defined names are initialized when they are first used in one of the following ''grid memory expressions'': | ||
grid memories that provide for each dihedral angle in the molecule | |||
(not only in the current fragment) a fine grid with a spacing of | |||
a=.true. initialize grid memory a; all angle values allowed | ''a''=.true. initialize grid memory ''a''; all angle values allowed | ||
a=.false. initialize grid memory a; all angle values forbidden | ''a''=.false. initialize grid memory ''a''; all angle values forbidden | ||
a=.not.b not b | ''a''=.not.''b'' not ''b'' | ||
a=b.and.c intersection of b and c | ''a''=''b''.and.''c'' intersection of ''b'' and ''c'' | ||
a=b.or.c union of b and c | ''a''=''b''.or.''c'' union of ''b'' and ''c'' | ||
a list contents of grid memory a | ''a'' list contents of grid memory ''a'' | ||
a= remove grid memory a | ''a''= remove grid memory ''a'' | ||
Grid memory expressions must not contain blanks. | Grid memory expressions must not contain blanks. | ||
The operation will be applied to all torsion angles that match the ''selection''. By default, the operation is performed for all angles in the fragment defined by the most recent '''grid fragment''' command. If the command is used without any parameters, then the names of all occupied grid memories are printed. | |||
applied to all torsion angles that match the '' | |||
the operation is performed for all angles in the fragment defined by | |||
the most recent '''grid fragment''' command. | |||
If the command is used without any parameters, the names of all | |||
occupied grid memories are printed. | |||
Revision as of 12:48, 7 August 2009
Parameters
- parameters
- selection=string
- (default: none)
Description
Controls the storage of allowed dihedral angle values that have been determined by grid searches. These are stored in grid memories that provide for each dihedral angle in the molecule (not only in the current fragment) a fine grid with a spacing of 2° to store the allowed dihedral angle values. The standard grid memory, A, is used by the grid search and grid aco commands. Additional grid memories with user-defined names are initialized when they are first used in one of the following grid memory expressions:
a=.true. initialize grid memory a; all angle values allowed a=.false. initialize grid memory a; all angle values forbidden a=.not.b not b a=b.and.c intersection of b and c a=b.or.c union of b and c a list contents of grid memory a a= remove grid memory a
Grid memory expressions must not contain blanks. The operation will be applied to all torsion angles that match the selection. By default, the operation is performed for all angles in the fragment defined by the most recent grid fragment command. If the command is used without any parameters, then the names of all occupied grid memories are printed.