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https://github.com/rdkit/rdkit.git
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72 lines
2.7 KiB
C++
72 lines
2.7 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <boost/python.hpp>
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#include <RDBoost/Wrap.h>
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#include <RDBoost/Exceptions.h>
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#include <ForceField/ForceField.h>
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#include <ForceField/UFF/DistanceConstraint.h>
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#include <boost/shared_ptr.hpp>
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#include "PyForceField.h"
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using namespace ForceFields;
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namespace python = boost::python;
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void ForceFieldAddDistanceConstraint(PyForceField *self,unsigned int idx1,unsigned int idx2,
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double minLen,double maxLen,double forceConstant){
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UFF::DistanceConstraintContrib *constraint;
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constraint = new UFF::DistanceConstraintContrib(self->field.get(),idx1,idx2,minLen,maxLen,
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forceConstant);
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self->field->contribs().push_back(ForceFields::ContribPtr(constraint));
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}
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PyObject *ForceFieldGetExtraPointLoc(PyForceField *self,unsigned int idx){
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if(idx < 0 || idx >= self->extraPoints.size()){
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throw IndexErrorException(idx);
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}
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PyObject *res = PyTuple_New(3);
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PyTuple_SetItem(res,0,PyFloat_FromDouble(self->extraPoints[idx]->x));
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PyTuple_SetItem(res,1,PyFloat_FromDouble(self->extraPoints[idx]->y));
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PyTuple_SetItem(res,2,PyFloat_FromDouble(self->extraPoints[idx]->z));
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return res;
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}
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BOOST_PYTHON_MODULE(rdForceField) {
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python::scope().attr("__doc__") =
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"Exposes the ForceField class"
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;
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std::string docString;
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python::class_<PyForceField>("ForceField","A force field",python::no_init)
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.def("CalcEnergy",(double (PyForceField::*)() const)&PyForceField::calcEnergy,
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"Returns the energy of the current arrangement")
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.def("Minimize",&PyForceField::minimize,(python::arg("maxIts")=200,
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python::arg("forceTol")=1e-4,
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python::arg("energyTol")=1e-6),
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"Runs some minimization iterations.\n\n Returns 0 if the minimization succeeded.")
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.def("AddDistanceConstraint",ForceFieldAddDistanceConstraint,
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(python::arg("self"),python::arg("idx1"),python::arg("idx2"),
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python::arg("minLen"),python::arg("maxLen"),
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python::arg("forceConstant")),
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"Adds a distance constraint to the force field.")
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.def("Initialize",&PyForceField::initialize,
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"initializes the force field (call this before minimizing)")
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.def("AddExtraPoint",&PyForceField::addExtraPoint,
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(python::arg("self"),python::arg("x"),python::arg("y"),python::arg("z"),
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python::arg("fixed")=true),
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"Adds an extra point, this can be useful for adding constraints.")
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.def("GetExtraPointPos",ForceFieldGetExtraPointLoc,
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(python::arg("self"),python::arg("idx")),
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"returns the location of an extra point as a tuple")
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;
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}
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