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charmm.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: CHARMM force field class
#ifndef BALL_MOLMEC_CHARMM_CHARMM_H
#define BALL_MOLMEC_CHARMM_CHARMM_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
# include <BALL/MOLMEC/COMMON/forceField.h>
#endif
#ifndef BALL_KERNEL_SYSTEM_H
# include <BALL/KERNEL/system.h>
#endif
namespace BALL
{
class BALL_EXPORT CharmmFF
: public ForceField
{
public:
struct BALL_EXPORT Option
{
static const char* FILENAME;
static const char* NONBONDED_CUTOFF;
static const char* VDW_CUTOFF;
static const char* VDW_CUTON;
static const char* ELECTROSTATIC_CUTOFF;
static const char* ELECTROSTATIC_CUTON;
static const char* SOLVATION_CUTOFF;
static const char* SOLVATION_CUTON;
static const char* SCALING_VDW_1_4;
static const char* USE_EEF1;
static const char* SCALING_ELECTROSTATIC_1_4;
static const char* DISTANCE_DEPENDENT_DIELECTRIC;
static const char* ASSIGN_CHARGES;
static const char* ASSIGN_TYPENAMES;
static const char* ASSIGN_TYPES;
static const char* OVERWRITE_CHARGES;
static const char* OVERWRITE_TYPENAMES;
};
struct BALL_EXPORT Default
{
static const char* FILENAME;
static const float NONBONDED_CUTOFF;
static const float VDW_CUTOFF;
static const float VDW_CUTON;
static const float ELECTROSTATIC_CUTOFF;
static const float ELECTROSTATIC_CUTON;
static const float SOLVATION_CUTOFF;
static const float SOLVATION_CUTON;
static const float SCALING_ELECTROSTATIC_1_4;
static const bool USE_EEF1;
static const float SCALING_VDW_1_4;
static const bool DISTANCE_DEPENDENT_DIELECTRIC;
static const bool ASSIGN_CHARGES;
static const bool ASSIGN_TYPENAMES;
static const bool ASSIGN_TYPES;
static const bool OVERWRITE_CHARGES;
static const bool OVERWRITE_TYPENAMES;
};
BALL_CREATE(CharmmFF)
CharmmFF();
CharmmFF(System& system);
CharmmFF(System& system, const Options& options);
CharmmFF(const CharmmFF& force_field);
virtual ~CharmmFF();
const CharmmFF& operator = (const CharmmFF& force_field)
;
virtual void clear()
;
virtual bool specificSetup();
double getStretchEnergy() const;
double getBendEnergy() const;
double getTorsionEnergy() const;
double getImproperTorsionEnergy() const;
double getProperTorsionEnergy() const;
double getNonbondedEnergy() const;
double getESEnergy() const;
double getVdWEnergy() const;
double getSolvationEnergy() const;
bool hasInitializedParameters() const;
virtual String getResults() const
;
protected:
String filename_;
bool parameters_initialized_;
};
} // namespace BALL
#endif // BALL_MOLMEC_CHARMM_CHARMM_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
system.h
BALL::CharmmFF::hasInitializedParameters
bool hasInitializedParameters() const
BALL::CharmmFF::getTorsionEnergy
double getTorsionEnergy() const
BALL::CharmmFF::getESEnergy
double getESEnergy() const
BALL::CharmmFF::CharmmFF
CharmmFF()
BALL::CharmmFF::getSolvationEnergy
double getSolvationEnergy() const
BALL::CharmmFF::getProperTorsionEnergy
double getProperTorsionEnergy() const
BALL::CharmmFF::parameters_initialized_
bool parameters_initialized_
Definition charmm.h:295
BALL::CharmmFF::getVdWEnergy
double getVdWEnergy() const
BALL::CharmmFF::filename_
String filename_
Definition charmm.h:293
BALL::CharmmFF::getStretchEnergy
double getStretchEnergy() const
BALL::CharmmFF::getResults
virtual String getResults() const
Get the current results in String form.
BALL::CharmmFF::specificSetup
virtual bool specificSetup()
BALL::CharmmFF::getImproperTorsionEnergy
double getImproperTorsionEnergy() const
BALL::CharmmFF::getNonbondedEnergy
double getNonbondedEnergy() const
BALL::CharmmFF::getBendEnergy
double getBendEnergy() const
BALL::CharmmFF::clear
virtual void clear()
BALL::ForceField::options
Options options
Definition forceField.h:360
BALL::ForceField::ForceField
ForceField()
BALL::Options
Definition options.h:48
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
common.h
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
forceField.h
BALL
Definition constants.h:13
BALL::CharmmFF::Default
Definition charmm.h:116
BALL::CharmmFF::Default::ASSIGN_TYPES
static const bool ASSIGN_TYPES
Definition charmm.h:175
BALL::CharmmFF::Default::SOLVATION_CUTON
static const float SOLVATION_CUTON
Definition charmm.h:147
BALL::CharmmFF::Default::VDW_CUTOFF
static const float VDW_CUTOFF
Definition charmm.h:127
BALL::CharmmFF::Default::FILENAME
static const char * FILENAME
Definition charmm.h:119
BALL::CharmmFF::Default::VDW_CUTON
static const float VDW_CUTON
Definition charmm.h:131
BALL::CharmmFF::Default::NONBONDED_CUTOFF
static const float NONBONDED_CUTOFF
Definition charmm.h:123
BALL::CharmmFF::Default::DISTANCE_DEPENDENT_DIELECTRIC
static const bool DISTANCE_DEPENDENT_DIELECTRIC
Definition charmm.h:163
BALL::CharmmFF::Default::ASSIGN_TYPENAMES
static const bool ASSIGN_TYPENAMES
Definition charmm.h:171
BALL::CharmmFF::Default::ELECTROSTATIC_CUTOFF
static const float ELECTROSTATIC_CUTOFF
Definition charmm.h:135
BALL::CharmmFF::Default::SCALING_VDW_1_4
static const float SCALING_VDW_1_4
Definition charmm.h:159
BALL::CharmmFF::Default::OVERWRITE_TYPENAMES
static const bool OVERWRITE_TYPENAMES
Definition charmm.h:183
BALL::CharmmFF::Default::ELECTROSTATIC_CUTON
static const float ELECTROSTATIC_CUTON
Definition charmm.h:139
BALL::CharmmFF::Default::SOLVATION_CUTOFF
static const float SOLVATION_CUTOFF
Definition charmm.h:143
BALL::CharmmFF::Default::ASSIGN_CHARGES
static const bool ASSIGN_CHARGES
Definition charmm.h:167
BALL::CharmmFF::Default::SCALING_ELECTROSTATIC_1_4
static const float SCALING_ELECTROSTATIC_1_4
Definition charmm.h:151
BALL::CharmmFF::Default::USE_EEF1
static const bool USE_EEF1
Definition charmm.h:155
BALL::CharmmFF::Default::OVERWRITE_CHARGES
static const bool OVERWRITE_CHARGES
Definition charmm.h:179
BALL::CharmmFF::Option
Definition charmm.h:41
BALL::CharmmFF::Option::ELECTROSTATIC_CUTOFF
static const char * ELECTROSTATIC_CUTOFF
Definition charmm.h:62
BALL::CharmmFF::Option::SOLVATION_CUTON
static const char * SOLVATION_CUTON
Definition charmm.h:74
BALL::CharmmFF::Option::OVERWRITE_TYPENAMES
static const char * OVERWRITE_TYPENAMES
Definition charmm.h:110
BALL::CharmmFF::Option::OVERWRITE_CHARGES
static const char * OVERWRITE_CHARGES
Definition charmm.h:106
BALL::CharmmFF::Option::SCALING_ELECTROSTATIC_1_4
static const char * SCALING_ELECTROSTATIC_1_4
Definition charmm.h:86
BALL::CharmmFF::Option::ASSIGN_CHARGES
static const char * ASSIGN_CHARGES
Definition charmm.h:94
BALL::CharmmFF::Option::ASSIGN_TYPES
static const char * ASSIGN_TYPES
Definition charmm.h:102
BALL::CharmmFF::Option::SCALING_VDW_1_4
static const char * SCALING_VDW_1_4
Definition charmm.h:78
BALL::CharmmFF::Option::USE_EEF1
static const char * USE_EEF1
Definition charmm.h:82
BALL::CharmmFF::Option::ELECTROSTATIC_CUTON
static const char * ELECTROSTATIC_CUTON
Definition charmm.h:66
BALL::CharmmFF::Option::FILENAME
static const char * FILENAME
Definition charmm.h:46
BALL::CharmmFF::Option::DISTANCE_DEPENDENT_DIELECTRIC
static const char * DISTANCE_DEPENDENT_DIELECTRIC
Definition charmm.h:90
BALL::CharmmFF::Option::SOLVATION_CUTOFF
static const char * SOLVATION_CUTOFF
Definition charmm.h:70
BALL::CharmmFF::Option::NONBONDED_CUTOFF
static const char * NONBONDED_CUTOFF
Definition charmm.h:50
BALL::CharmmFF::Option::VDW_CUTON
static const char * VDW_CUTON
Definition charmm.h:58
BALL::CharmmFF::Option::VDW_CUTOFF
static const char * VDW_CUTOFF
Definition charmm.h:54
BALL::CharmmFF::Option::ASSIGN_TYPENAMES
static const char * ASSIGN_TYPENAMES
Definition charmm.h:98