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
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
Typedefs
typedef go_val	GoValue
typedef go_pair	GoPair
typedef seg_resid	AtomSegResInfo

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Define Documentation

#define EXCHCK_FULL   1

Definition at line 98 of file Molecule.h.

#define EXCHCK_MOD   2

Definition at line 99 of file Molecule.h.

#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::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::receive_GoMolecule(), and Molecule::send_GoMolecule().

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Typedef Documentation

typedef struct seg_resid AtomSegResInfo

Referenced by buildAtomData(), and Molecule::getAtomSegResInfo().

typedef struct go_pair GoPair

Referenced by Molecule::build_go_sigmas2().

typedef struct go_val GoValue

Referenced by Molecule::read_go_file().

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