Classes | Namespaces | Macros
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

 PLMD
 
 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

◆ 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))