NAMD
Classes | Macros | Typedefs
Molecule.h File Reference
#include "parm.h"
#include "common.h"
#include "NamdTypes.h"
#include "structures.h"
#include "ConfigList.h"
#include "Vector.h"
#include "UniqueSet.h"
#include "Hydrogen.h"
#include "GromacsTopFile.h"
#include "GridForceGrid.h"
#include "Tensor.h"
#include "molfile_plugin.h"
#include <vector>

Go to the source code of this file.

Classes

class  ObjectArena< Type >
 
class  ExclusionCheck
 
class  ResidueLookupElem
 
struct  go_val
 
struct  go_pair
 
struct  seg_resid
 
class  Molecule
 

Macros

#define MAX_GO_CHAINS   10
 
#define MAX_RESTRICTIONS   10
 
#define EXCHCK_FULL   1
 
#define EXCHCK_MOD   2
 
#define QMLSSMODEDIST   1
 
#define QMLSSMODECOM   2
 
#define QMFormatORCA   1
 
#define QMFormatMOPAC   2
 
#define QMFormatUSR   3
 
#define QMCHRGNONE   0
 
#define QMCHRGMULLIKEN   1
 
#define QMCHRGCHELPG   2
 
#define QMSCHEMECS   1
 
#define QMSCHEMERCD   2
 
#define QMSCHEMEZ1   3
 
#define QMSCHEMEZ2   4
 
#define QMSCHEMEZ3   5
 

Typedefs

typedef struct go_val GoValue
 
typedef struct go_pair GoPair
 
typedef struct seg_resid AtomSegResInfo
 

Macro Definition Documentation

#define EXCHCK_FULL   1

Definition at line 85 of file Molecule.h.

Referenced by Calc_Coul_PairSer().

#define EXCHCK_MOD   2

Definition at line 86 of file Molecule.h.

Referenced by Calc_Coul_PairSer().

#define MAX_GO_CHAINS   10
#define MAX_RESTRICTIONS   10
#define QMCHRGCHELPG   2

Definition at line 134 of file Molecule.h.

Referenced by ComputeQMMgr::calcORCA().

#define QMCHRGMULLIKEN   1

Definition at line 133 of file Molecule.h.

Referenced by ComputeQMMgr::calcORCA().

#define QMCHRGNONE   0
#define QMFormatMOPAC   2

Definition at line 129 of file Molecule.h.

Referenced by Molecule::prepare_qm(), and ComputeQMMgr::recvPntChrg().

#define QMFormatORCA   1

Definition at line 128 of file Molecule.h.

Referenced by Molecule::prepare_qm(), and ComputeQMMgr::recvPntChrg().

#define QMFormatUSR   3

Definition at line 130 of file Molecule.h.

Referenced by ComputeQMMgr::recvPntChrg().

#define QMLSSMODECOM   2

Definition at line 126 of file Molecule.h.

Referenced by Molecule::prepare_qm().

#define QMLSSMODEDIST   1

Definition at line 125 of file Molecule.h.

Referenced by Molecule::prepare_qm().

#define QMSCHEMECS   1

Definition at line 136 of file Molecule.h.

Referenced by Molecule::prepare_qm().

#define QMSCHEMERCD   2

Definition at line 137 of file Molecule.h.

Referenced by Molecule::prepare_qm().

#define QMSCHEMEZ1   3

Definition at line 138 of file Molecule.h.

Referenced by Molecule::prepare_qm().

#define QMSCHEMEZ2   4

Definition at line 139 of file Molecule.h.

Referenced by Molecule::prepare_qm().

#define QMSCHEMEZ3   5

Definition at line 140 of file Molecule.h.

Referenced by Molecule::prepare_qm().

Typedef Documentation

typedef struct seg_resid AtomSegResInfo
typedef struct go_pair GoPair
typedef struct go_val GoValue