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/****************************************************************************
* Copyright (C) 2008 Adrien Saladin *
* adrien.saladin@gmail.com *
* Copyright (C) 2008 Pierre Poulain *
* Copyright (C) 2008 Sebastien Fiorucci *
* Copyright (C) 2008 Chantal Prevost *
* Copyright (C) 2008 Martin Zacharias *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* *
* *
***************************************************************************/
#ifndef _ATTRACTRIGIDBODY_H_
#define _ATTRACTRIGIDBODY_H_
#include "rigidbody.h"
namespace PTools{
/*! \brief Rigidbody specific to Attract's reduced model
*
* this objects stores "atom type number" property
* which is required for Attract's forcefields and for
* some attract's specific pairlist
*/
class AttractRigidbody: public Rigidbody
{
public:
explicit AttractRigidbody(const Rigidbody & rig) ; ///< initilize a new object from a regular Rigidbody object
AttractRigidbody(){};
AttractRigidbody(const std::string& filename);
virtual ~AttractRigidbody(){};
uint getAtomTypeNumber(uint i) const
{
return m_atomTypeNumber[i];
};
dbl getCharge(uint i) const
{
return m_charge[i];
};
virtual bool isAtomActive(uint i) const {
uint atomtype = this->m_atomTypeNumber[i];
for(uint j=0; j<m_dummytypes.size(); j++)
if(m_dummytypes[j]==atomtype)
return false;
return true;
};
void resetForces()
{
m_forces = std::vector<Coord3D> (this->Size() ) ;
}
void addForces(const std::vector<Coord3D>& forces)
{
for (uint i=0; i<forces.size(); i++)
m_forces[i]+=forces[i];
}
void setRotation(bool value) {hasrotation = value;} ///< allow/disallow rotation
void setTranslation(bool value) {hastranslation = value;} ///< allow/disallow translation
void setDummyTypes(const std::vector<uint>& dummy); ///< set a list of ignored atom types
bool operator==(const AttractRigidbody& at) {return false;}; //don't use it, needed to expose vector<AttractRigidobdy> to python by boost::vector indexing suite.
void updateActiveList();
private:
void init_();
std::vector<uint> m_atomTypeNumber ;
std::vector<dbl> m_charge ;
std::vector<Coord3D> m_forces ;
std::vector<uint> m_dummytypes; ///< list of ignored atom types
std::vector<uint> m_activeAtoms; ///< list of active atoms (atoms that are taken into account for interaction)
bool hastranslation;
bool hasrotation;
friend class BaseAttractForceField;
friend class AttractForceField2;
friend class AttractForceField1;
friend class McopForceField;
}; //end class AttractRigid
} //end namespace PTools
#endif
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