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Public Member Functions | Public Attributes | List of all members
LSSSubsDat Struct Reference

#include <ComputeQM.h>

Public Member Functions

 LSSSubsDat ()
 
 LSSSubsDat (const LSSSubsDat &ref)
 
 LSSSubsDat (int newOrigID)
 
 LSSSubsDat (int newOrigID, int ID, int vdw, Real charge)
 
LSSSubsDatoperator= (const LSSSubsDat &ref)
 
bool operator< (const LSSSubsDat &ref)
 
bool operator== (const LSSSubsDat &ref)
 

Public Attributes

int origID
 
int newID
 
int newVdWType
 
Real newCharge
 

Detailed Description

Definition at line 30 of file ComputeQM.h.

Constructor & Destructor Documentation

LSSSubsDat::LSSSubsDat ( )
inline

Definition at line 36 of file ComputeQM.h.

36 {}
LSSSubsDat::LSSSubsDat ( const LSSSubsDat ref)
inline

Definition at line 37 of file ComputeQM.h.

References newCharge, newID, newVdWType, and origID.

37  {
38  origID = ref.origID;
39  newID = ref.newID;
40  newVdWType = ref.newVdWType;
41  newCharge = ref.newCharge;
42  }
int origID
Definition: ComputeQM.h:32
int newVdWType
Definition: ComputeQM.h:33
Real newCharge
Definition: ComputeQM.h:34
int newID
Definition: ComputeQM.h:32
LSSSubsDat::LSSSubsDat ( int  newOrigID)
inline

Definition at line 43 of file ComputeQM.h.

References origID.

43  {
44  origID = newOrigID;
45  }
int origID
Definition: ComputeQM.h:32
LSSSubsDat::LSSSubsDat ( int  newOrigID,
int  ID,
int  vdw,
Real  charge 
)
inline

Definition at line 46 of file ComputeQM.h.

References charge, newCharge, newID, newVdWType, and origID.

46  {
47  origID = newOrigID;
48  newID = ID;
49  newVdWType = vdw;
50  newCharge = charge;
51  }
int origID
Definition: ComputeQM.h:32
int newVdWType
Definition: ComputeQM.h:33
Real newCharge
Definition: ComputeQM.h:34
k< npairi;++k){TABENERGY(const int numtypes=simParams->tableNumTypes;const float table_spacing=simParams->tableSpacing;const int npertype=(int)(namdnearbyint(simParams->tableMaxDist/simParams->tableSpacing)+1);) int table_i=(r2iilist[2 *k] >> 14)+r2_delta_expc;const int j=pairlisti[k];#define p_j BigReal diffa=r2list[k]-r2_table[table_i];#define table_four_i TABENERGY(register const int tabtype=-1-(lj_pars->A< 0?lj_pars->A:0);) BigReal kqq=kq_i *p_j-> charge
int newID
Definition: ComputeQM.h:32

Member Function Documentation

bool LSSSubsDat::operator< ( const LSSSubsDat ref)
inline

Definition at line 61 of file ComputeQM.h.

References origID.

61  {
62  return (origID < ref.origID);
63  }
int origID
Definition: ComputeQM.h:32
LSSSubsDat& LSSSubsDat::operator= ( const LSSSubsDat ref)
inline

Definition at line 53 of file ComputeQM.h.

References newCharge, newID, newVdWType, and origID.

53  {
54  origID = ref.origID;
55  newID = ref.newID;
56  newVdWType = ref.newVdWType;
57  newCharge = ref.newCharge;
58  return *this ;
59  }
int origID
Definition: ComputeQM.h:32
int newVdWType
Definition: ComputeQM.h:33
Real newCharge
Definition: ComputeQM.h:34
int newID
Definition: ComputeQM.h:32
bool LSSSubsDat::operator== ( const LSSSubsDat ref)
inline

Definition at line 64 of file ComputeQM.h.

References origID.

64  {
65  return (origID == ref.origID) ;
66  }
int origID
Definition: ComputeQM.h:32

Member Data Documentation

Real LSSSubsDat::newCharge

Definition at line 34 of file ComputeQM.h.

Referenced by LSSSubsDat(), operator=(), and HomePatch::qmSwapAtoms().

int LSSSubsDat::newID

Definition at line 32 of file ComputeQM.h.

Referenced by LSSSubsDat(), operator=(), and HomePatch::qmSwapAtoms().

int LSSSubsDat::newVdWType

Definition at line 33 of file ComputeQM.h.

Referenced by LSSSubsDat(), operator=(), and HomePatch::qmSwapAtoms().

int LSSSubsDat::origID

Definition at line 32 of file ComputeQM.h.

Referenced by LSSSubsDat(), operator<(), operator=(), and operator==().


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