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 go_val GoValue
typedef go_pair GoPair
typedef seg_resid AtomSegResInfo


Define Documentation

#define EXCHCK_FULL   1

Definition at line 85 of file Molecule.h.

Referenced by Calc_Coul_PairSer(), and SELF().

#define EXCHCK_MOD   2

Definition at line 86 of file Molecule.h.

Referenced by Calc_Coul_PairSer(), and SELF().

#define MAX_GO_CHAINS   10

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 36 of file Molecule.h.

Referenced by Molecule::get_go_cutoff(), Molecule::get_go_epsilon(), Molecule::get_go_epsilonRep(), Molecule::get_go_exp_a(), Molecule::get_go_exp_b(), Molecule::get_go_exp_rep(), Molecule::get_go_sigmaRep(), Molecule::go_restricted(), Molecule::print_go_params(), Molecule::read_go_file(), Molecule::receive_GoMolecule(), and Molecule::send_GoMolecule().

#define MAX_RESTRICTIONS   10

Definition at line 37 of file Molecule.h.

Referenced by Molecule::go_restricted(), Molecule::read_go_file(), Molecule::receive_GoMolecule(), and Molecule::send_GoMolecule().

#define QMCHRGCHELPG   2

Definition at line 134 of file Molecule.h.

#define QMCHRGMULLIKEN   1

Definition at line 133 of file Molecule.h.

#define QMCHRGNONE   0

Definition at line 132 of file Molecule.h.

#define QMFormatMOPAC   2

Definition at line 129 of file Molecule.h.

Referenced by ComputeQMMgr::recvPntChrg().

#define QMFormatORCA   1

Definition at line 128 of file Molecule.h.

Referenced by 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.

#define QMSCHEMECS   1

Definition at line 136 of file Molecule.h.

#define QMSCHEMERCD   2

Definition at line 137 of file Molecule.h.

#define QMSCHEMEZ1   3

Definition at line 138 of file Molecule.h.

#define QMSCHEMEZ2   4

Definition at line 139 of file Molecule.h.

#define QMSCHEMEZ3   5

Definition at line 140 of file Molecule.h.


Typedef Documentation

typedef struct seg_resid AtomSegResInfo

typedef struct go_pair GoPair

typedef struct go_val GoValue


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