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NAMD
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#include "parm.h"#include "ReadAmberParm.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 |
| #define EXCHCK_FULL 1 |
Definition at line 86 of file Molecule.h.
Referenced by Calc_Coul_PairSer().
| #define EXCHCK_MOD 2 |
Definition at line 87 of file Molecule.h.
Referenced by Calc_Coul_PairSer().
| #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 37 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 38 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 135 of file Molecule.h.
Referenced by ComputeQMMgr::calcORCA().
| #define QMCHRGMULLIKEN 1 |
Definition at line 134 of file Molecule.h.
Referenced by ComputeQMMgr::calcORCA().
| #define QMCHRGNONE 0 |
Definition at line 133 of file Molecule.h.
Referenced by ComputeQMMgr::calcMOPAC(), ComputeQMMgr::calcORCA(), and ComputeQMMgr::calcUSR().
| #define QMFormatMOPAC 2 |
Definition at line 130 of file Molecule.h.
Referenced by Molecule::prepare_qm(), and ComputeQMMgr::recvPntChrg().
| #define QMFormatORCA 1 |
Definition at line 129 of file Molecule.h.
Referenced by Molecule::prepare_qm(), and ComputeQMMgr::recvPntChrg().
| #define QMFormatUSR 3 |
Definition at line 131 of file Molecule.h.
Referenced by ComputeQMMgr::recvPntChrg().
| #define QMLSSMODECOM 2 |
Definition at line 127 of file Molecule.h.
Referenced by Molecule::prepare_qm().
| #define QMLSSMODEDIST 1 |
Definition at line 126 of file Molecule.h.
Referenced by Molecule::prepare_qm().
| #define QMSCHEMECS 1 |
Definition at line 137 of file Molecule.h.
Referenced by Molecule::prepare_qm().
| #define QMSCHEMERCD 2 |
Definition at line 138 of file Molecule.h.
Referenced by Molecule::prepare_qm().
| #define QMSCHEMEZ1 3 |
Definition at line 139 of file Molecule.h.
Referenced by Molecule::prepare_qm().
| #define QMSCHEMEZ2 4 |
Definition at line 140 of file Molecule.h.
Referenced by Molecule::prepare_qm().
| #define QMSCHEMEZ3 5 |
Definition at line 141 of file Molecule.h.
Referenced by Molecule::prepare_qm().
| typedef struct seg_resid AtomSegResInfo |
1.8.5