Parameters.h File Reference

#include "parm.h"
#include "ReadAmberParm.h"
#include "common.h"
#include "structures.h"
#include "strlib.h"
#include "MStream.h"
#include "SimParameters.h"
#include "GromacsTopFile.h"
#include "TupleString.h"

Go to the source code of this file.

Classes
class	BondValue
class	AngleValue
struct	four_body_consts
class	DihedralValue
class	ImproperValue
struct	CrosstermData
class	CrosstermValue
class	GromacsPairValue
class	NonbondedExclValue
struct	vdw_val
struct	indexed_vdw_pair
struct	indexed_vdw_pair_accel
struct	indexed_nbthole_pair
struct	nbthole_pair_value
struct	indexed_table_pair
class	Parameters

Macros
#define	ACCELERATED_INPUT   1
#define	ACCELERATED_INPUT_ANGLES   1
#define	ACCELERATED_INPUT_DIHEDRALS   1
#define	ACCELERATED_INPUT_IMPROPERS   1
#define	ACCELERATED_INPUT_CROSSTERMS   1
#define	ACCELERATED_INPUT_VDW   1
#define	ACCELERATED_INPUT_NBTHOLE   1
#define	ACCELERATED_INPUT_TABLE_PAIR   1
#define	cbrt(x)   pow((double)x,(double)(1.0/3.0))
#define	MAX_MULTIPLICITY   6
#define	MAX_ATOMTYPE_CHARS   6
#define	paraXplor   0
#define	paraCharmm   1

Typedefs
typedef struct four_body_consts	FourBodyConsts
typedef struct vdw_val	VdwValue
typedef struct indexed_vdw_pair	IndexedVdwPair
typedef struct indexed_vdw_pair_accel	IndexedVdwPairAccel
typedef struct indexed_nbthole_pair	IndexedNbtholePair
typedef struct nbthole_pair_value	NbtholePairValue
typedef struct indexed_table_pair	IndexedTablePair

Macro Definition Documentation

ACCELERATED_INPUT

#define ACCELERATED_INPUT   1

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

Definition at line 30 of file Parameters.h.

ACCELERATED_INPUT_ANGLES

#define ACCELERATED_INPUT_ANGLES   1

Definition at line 33 of file Parameters.h.

ACCELERATED_INPUT_CROSSTERMS

#define ACCELERATED_INPUT_CROSSTERMS   1

Definition at line 36 of file Parameters.h.

ACCELERATED_INPUT_DIHEDRALS

#define ACCELERATED_INPUT_DIHEDRALS   1

Definition at line 34 of file Parameters.h.

ACCELERATED_INPUT_IMPROPERS

#define ACCELERATED_INPUT_IMPROPERS   1

Definition at line 35 of file Parameters.h.

ACCELERATED_INPUT_NBTHOLE

#define ACCELERATED_INPUT_NBTHOLE   1

Definition at line 38 of file Parameters.h.

ACCELERATED_INPUT_TABLE_PAIR

#define ACCELERATED_INPUT_TABLE_PAIR   1

Definition at line 39 of file Parameters.h.

ACCELERATED_INPUT_VDW

#define ACCELERATED_INPUT_VDW   1

Definition at line 37 of file Parameters.h.

cbrt

#define cbrt

(

x

)

pow((double)x,(double)(1.0/3.0))

Definition at line 51 of file Parameters.h.

Referenced by ComputeLjPmeSerialMgr::get_vdw_parameters(), and Parameters::get_vdw_params().

MAX_ATOMTYPE_CHARS

#define MAX_ATOMTYPE_CHARS   6

Definition at line 91 of file Parameters.h.

Referenced by Parameters::atom_type_name(), Parameters::done_reading_files(), Parameters::receive_Parameters(), and Parameters::send_Parameters().

MAX_MULTIPLICITY

#define MAX_MULTIPLICITY   6

Definition at line 88 of file Parameters.h.

Referenced by Parameters::get_dihedral_params(), Parameters::get_improper_params(), operator==(), Parameters::read_parm(), Parameters::receive_Parameters(), and Parameters::send_Parameters().

paraCharmm

#define paraCharmm   1

Definition at line 97 of file Parameters.h.

Referenced by Parameters::Parameters().

paraXplor

#define paraXplor   0

Definition at line 96 of file Parameters.h.

Referenced by Parameters::assign_dihedral_index(), Parameters::assign_improper_index(), and Parameters::Parameters().

Typedef Documentation

FourBodyConsts

typedef struct four_body_consts FourBodyConsts

IndexedNbtholePair

typedef struct indexed_nbthole_pair IndexedNbtholePair

IndexedTablePair

typedef struct indexed_table_pair IndexedTablePair

IndexedVdwPair

typedef struct indexed_vdw_pair IndexedVdwPair

IndexedVdwPairAccel

typedef struct indexed_vdw_pair_accel IndexedVdwPairAccel

NbtholePairValue

typedef struct nbthole_pair_value NbtholePairValue

VdwValue

typedef struct vdw_val VdwValue