rdkit/Code/JavaWrappers/DistGeom.i

/*
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*
*  Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
*  All rights reserved.
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%{
#include <DistGeom/ChiralSet.h>
#include <DistGeom/BoundsMatrix.h>
#include <DistGeom/DistGeomUtils.h>
#include <GraphMol/DistGeomHelpers/BoundsMatrixBuilder.h>
#include <GraphMol/DistGeomHelpers/Embedder.h>
#include <DistGeom/TriangleSmooth.h>
#include <GraphMol/ROMol.h>
%}

// This prevents duplicate definitions in Java code (due to 2 C++ functions resolving to the same Java function)
%ignore RDKit::DGeomHelpers::initBoundsMat(DistGeom::BoundsMatPtr, double, double);
%ignore RDKit::DGeomHelpers::initBoundsMat(DistGeom::BoundsMatPtr,double);
%ignore RDKit::DGeomHelpers::initBoundsMat(DistGeom::BoundsMatPtr);

// This conflicts with definitions in UFF::, so ignore and make it a method on the bounds matrix
%ignore DistGeom::constructForceField;

%include <DistGeom/ChiralSet.h>
%include <DistGeom/BoundsMatrix.h>
%include <GraphMol/DistGeomHelpers/BoundsMatrixBuilder.h>
%include <DistGeom/DistGeomUtils.h>
%include <DistGeom/TriangleSmooth.h>


%ignore RDKit::DGeomHelpers::EmbedMolecule;
%ignore RDKit::DGeomHelpers::EmbedMultipleConfs;
// make sure the struct has a copy constructor:
%copyctor RDKit::DGeomHelpers::EmbedParameters;

// we want to ignore the const global parameter objects because SWIG does a
// poor job of making them read-only when they are exposed to Java.
%ignore RDKit::DGeomHelpers::KDG;
%ignore RDKit::DGeomHelpers::ETDG;
%ignore RDKit::DGeomHelpers::ETKDG;
%ignore RDKit::DGeomHelpers::ETKDGv2;
%ignore RDKit::DGeomHelpers::ETKDGv3;
%ignore RDKit::DGeomHelpers::srETKDGv3;

%include <GraphMol/DistGeomHelpers/Embedder.h>

// create functions to return copies of the global parameter objects
%newobject RDKit::DGeomHelpers::getKDG;
%newobject RDKit::DGeomHelpers::getETDG;
%newobject RDKit::DGeomHelpers::getETKDG;
%newobject RDKit::DGeomHelpers::getETKDGv2;
%newobject RDKit::DGeomHelpers::getETKDGv3;
%newobject RDKit::DGeomHelpers::getsrETKDGv3;
%inline {
  namespace RDKit{
    namespace DGeomHelpers {
      EmbedParameters *getKDG() {
        return new EmbedParameters(KDG);
      }
      EmbedParameters *getETDG() {
        return new EmbedParameters(ETDG);
      }
      EmbedParameters *getETKDG() {
        return new EmbedParameters(ETKDG);
      }
      EmbedParameters *getETKDGv2() {
        return new EmbedParameters(ETKDGv2);
      }
      EmbedParameters *getETKDGv3() {
        return new EmbedParameters(ETKDGv3);
      }
      EmbedParameters *getsrETKDGv3() {
        return new EmbedParameters(srETKDGv3);
      }
    }
  }
}

// A class to hang special distance geometry methods on.
%inline {
  namespace DistGeom {
    class DistanceGeom {
      public:

      /* From Embedder.h */
      static int EmbedMolecule(RDKit::ROMol &mol,
        unsigned int maxIterations=0, int seed=-1,
        bool clearConfs=true,
        bool useRandomCoords=false,double boxSizeMult=2.0,
        bool randNegEig=true,
        unsigned int numZeroFail=1,
        const std::map<int,RDGeom::Point3D> *coordMap=0,
        double optimizerForceTol=1e-3,
        bool ignoreSmoothingFailures=false,
        bool enforceChirality=true,
        bool useExpTorsionAnglePrefs=false,
        bool useBasicKnowledge=false,
        bool verbose=false,
        double basinThresh=5.0) {

        return RDKit::DGeomHelpers::EmbedMolecule(mol,
          maxIterations, seed,
          clearConfs,
          useRandomCoords, boxSizeMult,
          randNegEig,
          numZeroFail,
          coordMap,
          optimizerForceTol,
          ignoreSmoothingFailures,
          enforceChirality,
          useExpTorsionAnglePrefs,
          useBasicKnowledge,
          verbose,
          basinThresh);
      }

      static int EmbedMolecule(RDKit::ROMol &mol,const RDKit::DGeomHelpers::EmbedParameters &params) {
        return RDKit::DGeomHelpers::EmbedMolecule(mol,params);
      }

      static RDKit::INT_VECT EmbedMultipleConfs(RDKit::ROMol &mol,
        unsigned int numConfs=10,
        unsigned int maxIterations=30,
        int seed=-1, bool clearConfs=true,
      	bool useRandomCoords=false,double boxSizeMult=2.0,
        bool randNegEig=true, unsigned int numZeroFail=1,
        double pruneRmsThresh=-1.0,
        const std::map<int,RDGeom::Point3D> *coordMap=0,
        double optimizerForceTol=1e-3,
        bool ignoreSmoothingFailures=false,
        bool enforceChirality=true,
        bool useExpTorsionAnglePrefs=false,
        bool useBasicKnowledge=false,
        bool verbose=false,
        double basinThresh=5.0) {

        return RDKit::DGeomHelpers::EmbedMultipleConfs(mol,
          numConfs,
          maxIterations,
          seed, clearConfs,
          useRandomCoords,boxSizeMult,
          randNegEig, numZeroFail,
          pruneRmsThresh,
          coordMap,
          optimizerForceTol,
          ignoreSmoothingFailures,
          enforceChirality,
          useExpTorsionAnglePrefs,
          useBasicKnowledge,
          verbose,
          basinThresh);
      }
      static RDKit::INT_VECT EmbedMultipleConfs(RDKit::ROMol &mol,
                                                unsigned int numConfs,
                                                const RDKit::DGeomHelpers::EmbedParameters &params) {
        return RDKit::DGeomHelpers::EmbedMultipleConfs(mol, numConfs, params);
      }

      static void SetTopolBounds(RDKit::ROMol &mol,
        DistGeom::BoundsMatrix* mmat,
        bool set15bounds=true, bool scaleVDW=false) {

        DistGeom::BoundsMatPtr* mmatAsSmartPtr = new DistGeom::BoundsMatPtr(mmat);
        RDKit::DGeomHelpers::setTopolBounds(mol, *mmatAsSmartPtr, set15bounds, scaleVDW);
      }

      static ForceFields::ForceField *ConstructForceField(DistGeom::BoundsMatrix& mmat,
         RDGeom::PointPtrVect &positions, const VECT_CHIRALSET &csets,
         double weightChiral=1.0,
         double weightFourthDim=0.1,
         std::map< std::pair<int,int>,double> *extraWeights=0,
         double basinSizeTol=5.0) {

        return DistGeom::constructForceField(mmat, positions, csets,
          weightChiral,
          weightFourthDim,
          extraWeights,
          basinSizeTol);
      }

      // This is hard to override in Java, so do it here.
      static bool ComputeInitialCoords(const RDNumeric::SymmMatrix<double> &distmat,
        std::vector<RDGeom::Point3D *> &positions, bool randNegEig=false,
        unsigned int numZeroFail=2) {

        return DistGeom::computeInitialCoords(distmat, (RDGeom::PointPtrVect &) positions, randNegEig, numZeroFail);
      }
    };
  }
}