/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010 University of Bonn. All rights reserved. * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. */ /* * TremoloAtomInfoContainer.cpp * * Created on: Dec 7, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "CodePatterns/MemDebug.hpp" #include #include "TremoloAtomInfoContainer.hpp" TremoloAtomInfoContainer::TremoloAtomInfoContainer() : F("0"), stress("0"), imprData("-"), GroupMeasureTypeNo("0"), extType("-"), name("-"), resName("-"), chainID("0"), resSeq("0"), occupancy("0"), tempFactor("0"), segID("0"), Charge("0"), charge("0"), GrpTypeNo("0"), torsion("-"), neighbors(std::vector(0, 5)), neighbors_processed(false) {} void TremoloAtomInfoContainer::set(TremoloKey::atomDataKey key, std::string value) { switch (key) { case TremoloKey::F : F = value; break; case TremoloKey::stress : stress = value; break; case TremoloKey::imprData : imprData = value; break; case TremoloKey::GroupMeasureTypeNo : GroupMeasureTypeNo = value; break; case TremoloKey::extType : extType = value; break; case TremoloKey::name : name = value; break; case TremoloKey::resName : resName = value; break; case TremoloKey::chainID : chainID = value; break; case TremoloKey::resSeq : resSeq = value; break; case TremoloKey::occupancy : occupancy = value; break; case TremoloKey::tempFactor : tempFactor = value; break; case TremoloKey::segID : segID = value; break; case TremoloKey::Charge : Charge = value; break; case TremoloKey::charge : charge = value; break; case TremoloKey::GrpTypeNo : GrpTypeNo = value; break; case TremoloKey::torsion : torsion = value; break; case TremoloKey::noKey : break; default : std::cout << "Unknown key: " << key << ", value: " << value << std::endl; break; } } std::string TremoloAtomInfoContainer::get(TremoloKey::atomDataKey key) { switch (key) { case TremoloKey::F : return F; case TremoloKey::stress : return stress; case TremoloKey::imprData : return imprData; case TremoloKey::GroupMeasureTypeNo : return GroupMeasureTypeNo; case TremoloKey::extType : return extType; case TremoloKey::name : return name; case TremoloKey::resName : return resName; case TremoloKey::chainID : return chainID; case TremoloKey::resSeq : return resSeq; case TremoloKey::occupancy : return occupancy; case TremoloKey::tempFactor : return tempFactor; case TremoloKey::segID : return segID; case TremoloKey::Charge : return Charge; case TremoloKey::charge : return charge; case TremoloKey::GrpTypeNo : return GrpTypeNo; case TremoloKey::torsion : return torsion; case TremoloKey::noKey : return std::string("noKey"); // warning string default : std::cout << "Unknown key: " << key << std::endl; return ""; } }