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7 #ifndef BALL_MOLMEC_CHARMM_CHARMM_H
8 #define BALL_MOLMEC_CHARMM_CHARMM_H
14 #ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H
18 #ifndef BALL_KERNEL_SYSTEM_H
236 virtual bool specificSetup();
245 double getStretchEnergy()
const;
249 double getBendEnergy()
const;
254 double getTorsionEnergy()
const;
258 double getImproperTorsionEnergy()
const;
262 double getProperTorsionEnergy()
const;
267 double getNonbondedEnergy()
const;
271 double getESEnergy()
const;
275 double getVdWEnergy()
const;
279 double getSolvationEnergy()
const;
283 bool hasInitializedParameters()
const;
286 virtual String getResults()
const
300 #endif // BALL_MOLMEC_CHARMM_CHARMM_H
static const float ELECTROSTATIC_CUTOFF
static const char * SCALING_VDW_1_4
static const bool ASSIGN_CHARGES
static const bool USE_EEF1
static const char * ASSIGN_TYPENAMES
static const float VDW_CUTOFF
static const char * NONBONDED_CUTOFF
static const float VDW_CUTON
static const char * VDW_CUTOFF
static const float NONBONDED_CUTOFF
static const char * SOLVATION_CUTOFF
static const char * FILENAME
static const bool OVERWRITE_TYPENAMES
static const float SOLVATION_CUTOFF
static const float ELECTROSTATIC_CUTON
static const char * OVERWRITE_CHARGES
static const char * ASSIGN_TYPES
static const bool OVERWRITE_CHARGES
static const char * ASSIGN_CHARGES
static const bool ASSIGN_TYPES
static const bool DISTANCE_DEPENDENT_DIELECTRIC
static const char * DISTANCE_DEPENDENT_DIELECTRIC
static const char * SCALING_ELECTROSTATIC_1_4
static const float SCALING_ELECTROSTATIC_1_4
static const bool ASSIGN_TYPENAMES
static const char * ELECTROSTATIC_CUTON
static const char * VDW_CUTON
static const char * USE_EEF1
static const float SCALING_VDW_1_4
static const char * SOLVATION_CUTON
static const float SOLVATION_CUTON
static const char * ELECTROSTATIC_CUTOFF
static const char * FILENAME
bool parameters_initialized_
static const char * OVERWRITE_TYPENAMES
#define BALL_CREATE(name)