7#ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
8#define BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
10#ifndef BALL_FORMAT_PARAMETERSECTION_H
14#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
69 bool operator == (
const Data& data)
const;
70 bool operator != (
const Data& data)
const;
bool hasTorsion(const String &residue, const String &atom_A, const String &atom_B, const String &atom_C, const String &atom_D) const
StringHashMap< vector< Data > > torsions_
bool assignTorsion(const String &name, Position i, Data &torsion) const
Size getNumberOfResidueTorsions(const String &residue_name) const
virtual bool extractSection(Parameters ¶meters, const String §ion_name)
virtual ~ResidueTorsions()
virtual bool extractSection(ForceFieldParameters ¶meters, const String §ion_name)
HashSet< String > all_torsions_
Data(const String &name, const String &A, const String &B, const String &C, const String &D)