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amber.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics: Amber force field class
#ifndef BALL_MOLMEC_AMBER_AMBER_H
#define BALL_MOLMEC_AMBER_AMBER_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
#ifndef BALL_COMMON_EXCEPTION_H
# include <BALL/COMMON/exception.h>
#endif
namespace BALL
{
class BALL_EXPORT AmberFF
: 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* SCALING_VDW_1_4;
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 SCALING_ELECTROSTATIC_1_4;
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(AmberFF)
AmberFF();
AmberFF(System& system);
AmberFF(System& system, const Options& options);
AmberFF(const AmberFF& force_field);
virtual ~AmberFF();
const AmberFF& operator = (const AmberFF& force_field)
;
virtual void clear()
;
virtual bool specificSetup();
double getStretchEnergy() const;
double getBendEnergy() const;
double getTorsionEnergy() const;
double getNonbondedEnergy() const;
double getESEnergy() const;
double getVdWEnergy() const;
bool hasInitializedParameters() const;
Size getUpdateFrequency() const;
virtual String getResults() const
;
protected:
String filename_;
bool parameters_initialized_;
};
} // namespace BALL
#endif // BALL_MOLMEC_AMBER_H
exception.h
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
system.h
BALL::AmberFF::hasInitializedParameters
bool hasInitializedParameters() const
BALL::AmberFF::parameters_initialized_
bool parameters_initialized_
Definition amber.h:269
BALL::AmberFF::specificSetup
virtual bool specificSetup()
BALL::AmberFF::getBendEnergy
double getBendEnergy() const
BALL::AmberFF::getNonbondedEnergy
double getNonbondedEnergy() const
BALL::AmberFF::getStretchEnergy
double getStretchEnergy() const
BALL::AmberFF::AmberFF
AmberFF()
BALL::AmberFF::getUpdateFrequency
Size getUpdateFrequency() const
BALL::AmberFF::getResults
virtual String getResults() const
Get the current results in String form.
BALL::AmberFF::filename_
String filename_
Definition amber.h:267
BALL::AmberFF::getTorsionEnergy
double getTorsionEnergy() const
BALL::AmberFF::clear
virtual void clear()
BALL::AmberFF::getESEnergy
double getESEnergy() const
BALL::AmberFF::getVdWEnergy
double getVdWEnergy() const
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::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
BALL::AmberFF::Default
Definition amber.h:106
BALL::AmberFF::Default::VDW_CUTOFF
static const float VDW_CUTOFF
Definition amber.h:117
BALL::AmberFF::Default::OVERWRITE_TYPENAMES
static const bool OVERWRITE_TYPENAMES
Definition amber.h:163
BALL::AmberFF::Default::ELECTROSTATIC_CUTON
static const float ELECTROSTATIC_CUTON
Definition amber.h:129
BALL::AmberFF::Default::SCALING_ELECTROSTATIC_1_4
static const float SCALING_ELECTROSTATIC_1_4
Definition amber.h:134
BALL::AmberFF::Default::ASSIGN_TYPES
static const bool ASSIGN_TYPES
Definition amber.h:155
BALL::AmberFF::Default::ASSIGN_CHARGES
static const bool ASSIGN_CHARGES
Definition amber.h:147
BALL::AmberFF::Default::VDW_CUTON
static const float VDW_CUTON
Definition amber.h:121
BALL::AmberFF::Default::ASSIGN_TYPENAMES
static const bool ASSIGN_TYPENAMES
Definition amber.h:151
BALL::AmberFF::Default::FILENAME
static const char * FILENAME
Definition amber.h:109
BALL::AmberFF::Default::NONBONDED_CUTOFF
static const float NONBONDED_CUTOFF
Definition amber.h:113
BALL::AmberFF::Default::ELECTROSTATIC_CUTOFF
static const float ELECTROSTATIC_CUTOFF
Definition amber.h:125
BALL::AmberFF::Default::DISTANCE_DEPENDENT_DIELECTRIC
static const bool DISTANCE_DEPENDENT_DIELECTRIC
Definition amber.h:143
BALL::AmberFF::Default::SCALING_VDW_1_4
static const float SCALING_VDW_1_4
Definition amber.h:138
BALL::AmberFF::Default::OVERWRITE_CHARGES
static const bool OVERWRITE_CHARGES
Definition amber.h:159
BALL::AmberFF::Option
Definition amber.h:43
BALL::AmberFF::Option::ASSIGN_CHARGES
static const char * ASSIGN_CHARGES
Definition amber.h:84
BALL::AmberFF::Option::VDW_CUTOFF
static const char * VDW_CUTOFF
Definition amber.h:56
BALL::AmberFF::Option::FILENAME
static const char * FILENAME
Definition amber.h:46
BALL::AmberFF::Option::ASSIGN_TYPES
static const char * ASSIGN_TYPES
Definition amber.h:92
BALL::AmberFF::Option::SCALING_ELECTROSTATIC_1_4
static const char * SCALING_ELECTROSTATIC_1_4
Definition amber.h:76
BALL::AmberFF::Option::ELECTROSTATIC_CUTON
static const char * ELECTROSTATIC_CUTON
Definition amber.h:68
BALL::AmberFF::Option::VDW_CUTON
static const char * VDW_CUTON
Definition amber.h:60
BALL::AmberFF::Option::SCALING_VDW_1_4
static const char * SCALING_VDW_1_4
Definition amber.h:72
BALL::AmberFF::Option::ELECTROSTATIC_CUTOFF
static const char * ELECTROSTATIC_CUTOFF
Definition amber.h:64
BALL::AmberFF::Option::OVERWRITE_CHARGES
static const char * OVERWRITE_CHARGES
Definition amber.h:96
BALL::AmberFF::Option::ASSIGN_TYPENAMES
static const char * ASSIGN_TYPENAMES
Definition amber.h:88
BALL::AmberFF::Option::OVERWRITE_TYPENAMES
static const char * OVERWRITE_TYPENAMES
Definition amber.h:100
BALL::AmberFF::Option::DISTANCE_DEPENDENT_DIELECTRIC
static const char * DISTANCE_DEPENDENT_DIELECTRIC
Definition amber.h:80
BALL::AmberFF::Option::NONBONDED_CUTOFF
static const char * NONBONDED_CUTOFF
Definition amber.h:52