CS2Backbone.cpp File Reference

#include <string>
#include <fstream>
#include <iterator>
#include <sstream>
#include "MetainferenceBase.h"
#include "core/ActionRegister.h"
#include "tools/Pbc.h"
#include "tools/PDB.h"
#include "tools/Torsion.h"

Classes
struct	PLMD::isdb::CS2Backbone::ChemicalShift
class	PLMD::isdb::CS2Backbone
	Provides the keyword CS2BACKBONE . More...
class	PLMD::isdb::CS2BackboneDB
struct	PLMD::isdb::CS2Backbone::RingInfo

Namespaces
namespace	PLMD
namespace	PLMD::isdb

Macros
#define	cutMixed   cutOffDist2*cutOffDist2*cutOffDist2 -3.*cutOffDist2*cutOffDist2*cutOnDist2
#define	cutOffDist   0.50
#define	cutOffDist2   cutOffDist*cutOffDist
#define	cutOffDist4   cutOffDist2*cutOffDist2
#define	cutOffNB   0.60
#define	cutOffNB2   cutOffNB*cutOffNB
#define	cutOnDist   0.32
#define	cutOnDist2   cutOnDist*cutOnDist
#define	invswitch   1.0/((cutOffDist2-cutOnDist2)*(cutOffDist2-cutOnDist2)*(cutOffDist2-cutOnDist2))

Macro Definition Documentation

cutMixed

#define cutMixed   cutOffDist2*cutOffDist2*cutOffDist2 -3.*cutOffDist2*cutOffDist2*cutOnDist2

cutOffDist

#define cutOffDist   0.50

cutOffDist2

#define cutOffDist2   cutOffDist*cutOffDist

cutOffDist4

#define cutOffDist4   cutOffDist2*cutOffDist2

cutOffNB

#define cutOffNB   0.60

cutOffNB2

#define cutOffNB2   cutOffNB*cutOffNB

cutOnDist

#define cutOnDist   0.32

cutOnDist2

#define cutOnDist2   cutOnDist*cutOnDist

invswitch

#define invswitch   1.0/((cutOffDist2-cutOnDist2)*(cutOffDist2-cutOnDist2)*(cutOffDist2-cutOnDist2))