PackingPotentialOpts Struct Reference

#include <packing_potential.hh>

Public Member Functions
	PackingPotentialOpts ()
	PackingPotentialOpts (int bucket_size, int max_count, Real cutoff, Real sigma=0.02)
template<typename DS >
void	Serialize (DS &ds)

Data Fields
Real	sigma
Real	cutoff
int	bucket_size
int	max_counts

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Detailed Description

Definition at line 36 of file packing_potential.hh.

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Constructor & Destructor Documentation

PackingPotentialOpts

(

)

initialise with sigma 0.02 and bucket_size 1 distance cutoff 2.0 and max_counts 100.

PackingPotentialOpts	(	int	bucket_size,
		int	max_count,
		Real	cutoff,
		Real	sigma = 0.02
	)

initialise with specified bucket size, max count and sigma

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Member Function Documentation

void Serialize

(

DS &

ds

)

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Field Documentation

int bucket_size

bin size for counts.

Definition at line 49 of file packing_potential.hh.

Real cutoff

upper distance cutoff

Definition at line 47 of file packing_potential.hh.

int max_counts

maximal number of atoms

Definition at line 51 of file packing_potential.hh.

Real sigma

sigma for smoothing, after Sippl, 1990. Usually set to 0.02

Definition at line 45 of file packing_potential.hh.

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The documentation for this struct was generated from the following file:

• stage/include/ost/qa/packing_potential.hh