Action: PIV

Module	piv
Description	Usage
Calculates the PIV-distance.
output value	type
the PIV-distance	scalar

Further details and examples

Text from manual goes here

Syntax

The following table describes the keywords and options that can be used with this action

Keyword	Type	Default	Description
SWITCH	compulsory	none	The switching functions parameter
PRECISION	compulsory	none	the precision for approximating reals with integers in sorting
REF_FILE	compulsory	none	PDB file name that contains the ith reference structure
PIVATOMS	compulsory	none	Number of atoms to use for PIV
SORT	compulsory	none	Whether to sort or not the PIV block
ATOMTYPES	compulsory	none	The atom types to use for PIV
NUMERICAL_DERIVATIVES	optional	false	calculate the derivatives for these quantities numerically
NOPBC	optional	false	ignore the periodic boundary conditions when calculating distances
SFACTOR	optional	not used	Scale the PIV-distance by such block-specific factor
VOLUME	optional	not used	Scale atom-atom distances by the cubic root of the cell volume
UPDATEPIV	optional	not used	Frequency (in steps) at which the PIV is updated
TEST	optional	false	Print the actual and reference PIV and exit
COM	optional	false	Use centers of mass of groups of atoms instead of atoms as specified in the Pdb file
ONLYCROSS	optional	false	Use only cross-terms (A-B, A-C, B-C,
ONLYDIRECT	optional	false	Use only direct-terms (A-A, B-B, C-C,
DERIVATIVES	optional	false	Activate the calculation of the PIV for every class (needed for numerical derivatives)
NLIST	optional	false	Use a neighbor list for distance calculations
SERIAL	optional	false	Perform the calculation in serial - for debug purpose
TIMER	optional	false	Perform timing analysis on heavy loops
NL_CUTOFF	optional	not used	Neighbor lists cutoff
NL_STRIDE	optional	not used	Update neighbor lists every NL_STRIDE steps
NL_SKIN	optional	not used	The maximum atom displacement tolerated for the neighbor lists update