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  ExclusionCheck
class  ResidueLookupElem
struct  go_val
struct  go_pair
struct  seg_resid
class  Molecule
struct  Molecule::constraint_params
struct  Molecule::gridfrc_params
struct  Molecule::stir_params
struct  Molecule::movdrag_params
struct  Molecule::rotdrag_params
struct  Molecule::constorque_params

Defines

#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

Define 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

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