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6 #ifndef BALL_MOLMEC_AMBER_AMBER_H
7 #define BALL_MOLMEC_AMBER_AMBER_H
13 #ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
17 #ifndef BALL_KERNEL_SYSTEM_H
21 #ifndef BALL_COMMON_EXCEPTION_H
217 virtual bool specificSetup();
226 double getStretchEnergy()
const;
230 double getBendEnergy()
const;
235 double getTorsionEnergy()
const;
240 double getNonbondedEnergy()
const;
244 double getESEnergy()
const;
248 double getVdWEnergy()
const;
252 bool hasInitializedParameters()
const;
257 Size getUpdateFrequency()
const;
260 virtual String getResults()
const
274 #endif // BALL_MOLMEC_AMBER_H
static const char * ASSIGN_TYPENAMES
static const char * FILENAME
static const bool DISTANCE_DEPENDENT_DIELECTRIC
static const char * DISTANCE_DEPENDENT_DIELECTRIC
static const float ELECTROSTATIC_CUTOFF
static const char * VDW_CUTOFF
static const char * OVERWRITE_TYPENAMES
static const char * FILENAME
static const float ELECTROSTATIC_CUTON
static const char * ASSIGN_TYPES
static const char * SCALING_ELECTROSTATIC_1_4
static const float SCALING_ELECTROSTATIC_1_4
bool parameters_initialized_
static const char * NONBONDED_CUTOFF
static const char * OVERWRITE_CHARGES
static const char * SCALING_VDW_1_4
static const char * VDW_CUTON
static const bool ASSIGN_TYPENAMES
static const bool OVERWRITE_TYPENAMES
static const float VDW_CUTOFF
static const float VDW_CUTON
static const bool OVERWRITE_CHARGES
static const float NONBONDED_CUTOFF
static const bool ASSIGN_TYPES
static const char * ELECTROSTATIC_CUTON
static const float SCALING_VDW_1_4
static const char * ELECTROSTATIC_CUTOFF
#define BALL_CREATE(name)
static const bool ASSIGN_CHARGES
static const char * ASSIGN_CHARGES