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// $Id: PyForceField.h 1528 2010-09-26 17:04:37Z glandrum $
//
// Copyright (C) 2005-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <ForceField/ForceField.h>
#include <boost/shared_ptr.hpp>
#include <vector>
#include <algorithm>
#include <Geometry/point.h>
namespace ForceFields {
class PyForceField {
public:
PyForceField( ForceField *f) : field(f) {};
~PyForceField() {
//std::cerr << " *** destroy PyForce field " << std::endl;
field.reset();
//std::cerr << " *** reset DONE" << std::endl;
extraPoints.clear();
//std::cerr << " *** destroy PyForce field DONE" << std::endl;
}
int addExtraPoint(double x,double y,double z,bool fixed=true){
RDGeom::Point3D *pt=new RDGeom::Point3D(x,y,z);
PRECONDITION(this->field,"no force field");
this->extraPoints.push_back(boost::shared_ptr<RDGeom::Point3D>(pt));
unsigned int ptIdx = this->extraPoints.size()-1;
RDGeom::Point3D *ptr=this->extraPoints[ptIdx].get();
this->field->positions().push_back(ptr);
int idx=this->field->positions().size();
if(fixed){
this->field->fixedPoints().push_back(idx-1);
}
return idx;
}
double calcEnergy() {
PRECONDITION(this->field,"no force field");
return this->field->calcEnergy();
}
int minimize(int maxIts,double forceTol,double energyTol){
PRECONDITION(this->field,"no force field");
return this->field->minimize(maxIts,forceTol,energyTol);
}
void initialize() {
PRECONDITION(this->field,"no force field");
this->field->initialize();
}
//private:
std::vector< boost::shared_ptr<RDGeom::Point3D> > extraPoints;
boost::shared_ptr<ForceField> field;
};
}
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