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// $Id: ForceField.cpp 1732 2011-05-26 02:36:23Z glandrum $
//
// Copyright (C) 2004-2006 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 <boost/python.hpp>
#include <RDBoost/Wrap.h>
#include <RDBoost/Exceptions.h>
#include <ForceField/ForceField.h>
#include <ForceField/UFF/DistanceConstraint.h>
#include <boost/shared_ptr.hpp>
#include "PyForceField.h"
using namespace ForceFields;
namespace python = boost::python;
void ForceFieldAddDistanceConstraint(PyForceField *self,unsigned int idx1,unsigned int idx2,
double minLen,double maxLen,double forceConstant){
UFF::DistanceConstraintContrib *constraint;
constraint = new UFF::DistanceConstraintContrib(self->field.get(),idx1,idx2,minLen,maxLen,
forceConstant);
self->field->contribs().push_back(ForceFields::ContribPtr(constraint));
}
PyObject *ForceFieldGetExtraPointLoc(PyForceField *self,unsigned int idx){
if(idx >= self->extraPoints.size()){
throw IndexErrorException(idx);
}
PyObject *res = PyTuple_New(3);
PyTuple_SetItem(res,0,PyFloat_FromDouble(self->extraPoints[idx]->x));
PyTuple_SetItem(res,1,PyFloat_FromDouble(self->extraPoints[idx]->y));
PyTuple_SetItem(res,2,PyFloat_FromDouble(self->extraPoints[idx]->z));
return res;
}
BOOST_PYTHON_MODULE(rdForceField) {
python::scope().attr("__doc__") =
"Exposes the ForceField class"
;
std::string docString;
python::class_<PyForceField>("ForceField","A force field",python::no_init)
.def("CalcEnergy",(double (PyForceField::*)() const)&PyForceField::calcEnergy,
"Returns the energy of the current arrangement")
.def("Minimize",&PyForceField::minimize,(python::arg("maxIts")=200,
python::arg("forceTol")=1e-4,
python::arg("energyTol")=1e-6),
"Runs some minimization iterations.\n\n Returns 0 if the minimization succeeded.")
.def("AddDistanceConstraint",ForceFieldAddDistanceConstraint,
(python::arg("self"),python::arg("idx1"),python::arg("idx2"),
python::arg("minLen"),python::arg("maxLen"),
python::arg("forceConstant")),
"Adds a distance constraint to the force field.")
.def("Initialize",&PyForceField::initialize,
"initializes the force field (call this before minimizing)")
.def("AddExtraPoint",&PyForceField::addExtraPoint,
(python::arg("self"),python::arg("x"),python::arg("y"),python::arg("z"),
python::arg("fixed")=true),
"Adds an extra point, this can be useful for adding constraints.")
.def("GetExtraPointPos",ForceFieldGetExtraPointLoc,
(python::arg("self"),python::arg("idx")),
"returns the location of an extra point as a tuple")
;
}
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