7 #ifndef BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H 8 #define BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H 14 #ifndef BALL_MOLMEC_PARAMETER_QUADRATICIMPROPERTORSION_H 18 #ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H 22 #ifndef BALL_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H 26 #ifndef BALL_MOLMEC_COMMON_FORCEFIELD_H 51 #define CHARMM_IMPROPER_TORSIONS_ENABLED "enable IT" 61 CharmmImproperTorsion();
65 CharmmImproperTorsion(ForceField& force_field);
69 CharmmImproperTorsion(const CharmmImproperTorsion& charmm_stretch);
73 virtual ~CharmmImproperTorsion();
83 throw(Exception::TooManyErrors);
92 virtual
double updateEnergy();
96 virtual
void updateForces();
108 vector<QuadraticImproperTorsion::Data> impropers_;
110 QuadraticImproperTorsion improper_parameters_;
112 ResidueTorsions improper_atoms_;
119 #endif // BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H #define BALL_CREATE(name)
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