Пример #1
0
ForceFields::ForceField *constructForceField(
    const BoundsMatrix &mmat, RDGeom::PointPtrVect &positions,
    const VECT_CHIRALSET &csets, double weightChiral, double weightFourthDim,
    std::map<std::pair<int, int>, double> *extraWeights, double basinSizeTol) {
  unsigned int N = mmat.numRows();
  CHECK_INVARIANT(N == positions.size(), "");
  ForceFields::ForceField *field =
      new ForceFields::ForceField(positions[0]->dimension());
  for (unsigned int i = 0; i < N; i++) {
    field->positions().push_back(positions[i]);
  }

  for (unsigned int i = 1; i < N; i++) {
    for (unsigned int j = 0; j < i; j++) {
      double w = 1.0;
      double l = mmat.getLowerBound(i, j);
      double u = mmat.getUpperBound(i, j);
      bool includeIt = false;
      if (extraWeights) {
        std::map<std::pair<int, int>, double>::const_iterator mapIt;
        mapIt = extraWeights->find(std::make_pair(i, j));
        if (mapIt != extraWeights->end()) {
          w = mapIt->second;
          includeIt = true;
        }
      }
      if (u - l <= basinSizeTol) {
        includeIt = true;
      }
      if (includeIt) {
        DistViolationContrib *contrib =
            new DistViolationContrib(field, i, j, u, l, w);
        field->contribs().push_back(ForceFields::ContribPtr(contrib));
      }
    }
  }

  // now add chiral constraints
  if (weightChiral > 1.e-8) {
    for (VECT_CHIRALSET::const_iterator csi = csets.begin(); csi != csets.end();
         csi++) {
      ChiralViolationContrib *contrib =
          new ChiralViolationContrib(field, csi->get(), weightChiral);
      field->contribs().push_back(ForceFields::ContribPtr(contrib));
    }
  }

  // finally the contribution from the fourth dimension if we need to
  if ((field->dimension() == 4) && (weightFourthDim > 1.e-8)) {
    for (unsigned int i = 1; i < N; i++) {
      FourthDimContrib *contrib =
          new FourthDimContrib(field, i, weightFourthDim);
      field->contribs().push_back(ForceFields::ContribPtr(contrib));
    }
  }
  return field;
}  // constructForceField
Пример #2
0
void testSFIssue1653802(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "    Testing SFIssue1653802." << std::endl;

  RWMol *mol;
  int needMore;
  ForceFields::ForceField *field;

  std::string pathName=getenv("RDBASE");
  pathName += "/Code/GraphMol/ForceFieldHelpers/UFF/test_data";

  mol = MolFileToMol(pathName+"/cyclobutadiene.mol",false);
  TEST_ASSERT(mol);
  MolOps::sanitizeMol(*mol);


  UFF::AtomicParamVect types;
  bool foundAll;
  boost::shared_array<boost::uint8_t> nbrMat;
  boost::tie(types,foundAll)=UFF::getAtomTypes(*mol);
  TEST_ASSERT(foundAll);
  TEST_ASSERT(types.size()==mol->getNumAtoms());
  field=new ForceFields::ForceField();
  UFF::Tools::addBonds(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==8);

  nbrMat = UFF::Tools::buildNeighborMatrix(*mol);
  UFF::Tools::addAngles(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==20);
  UFF::Tools::addTorsions(*mol,types,field);
  //std::cout << field->contribs().size() << std::endl;
  TEST_ASSERT(field->contribs().size()==36);
  UFF::Tools::addNonbonded(*mol,0,types,field,nbrMat);
  delete field;

  field = UFF::constructForceField(*mol);
  field->initialize();
  needMore = field->minimize(200,1e-6,1e-3);
  TEST_ASSERT(!needMore);
  
  delete mol;
  delete field;
  BOOST_LOG(rdErrorLog) << "  done" << std::endl;
}
Пример #3
0
void testSFIssue1653802() {
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "    Testing SFIssue1653802." << std::endl;

  RWMol *mol;
  int needMore;
  ForceFields::ForceField *field;

  std::string pathName = getenv("RDBASE");
  pathName += "/Code/GraphMol/ForceFieldHelpers/MMFF/test_data";

  mol = MolFileToMol(pathName + "/cyclobutadiene.mol", false);
  TEST_ASSERT(mol);
  MolOps::sanitizeMol(*mol);
  MMFF::MMFFMolProperties *mmffMolProperties =
      new MMFF::MMFFMolProperties(*mol);
  TEST_ASSERT(mmffMolProperties);

  boost::shared_array<boost::uint8_t> nbrMat;
  field = new ForceFields::ForceField();
  MMFF::Tools::addBonds(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 8);

  nbrMat = MMFF::Tools::buildNeighborMatrix(*mol);
  MMFF::Tools::addAngles(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 20);
  MMFF::Tools::addTorsions(*mol, mmffMolProperties, field);
  // std::cout << field->contribs().size() << std::endl;
  TEST_ASSERT(field->contribs().size() == 36);
  MMFF::Tools::addVdW(*mol, 0, mmffMolProperties, field, nbrMat);
  delete field;

  field = MMFF::constructForceField(*mol);
  field->initialize();
  needMore = field->minimize(200, 1.0e-6, 1.0e-3);
  TEST_ASSERT(!needMore);

  delete mol;
  delete field;
  delete mmffMolProperties;
  BOOST_LOG(rdErrorLog) << "  done" << std::endl;
}
Пример #4
0
ForceFields::ForceField *construct3DImproperForceField(
    const BoundsMatrix &mmat, RDGeom::Point3DPtrVect &positions,
    const std::vector<std::vector<int> > &improperAtoms,
    const std::vector<int> &atomNums) {
  (void)atomNums;
  unsigned int N = mmat.numRows();
  CHECK_INVARIANT(N == positions.size(), "");
  ForceFields::ForceField *field =
      new ForceFields::ForceField(positions[0]->dimension());
  for (unsigned int i = 0; i < N; ++i) {
    field->positions().push_back(positions[i]);
  }

  // improper torsions / out-of-plane bend / inversion
  double oobForceScalingFactor = 10.0;
  for (unsigned int t = 0; t < improperAtoms.size(); ++t) {
    std::vector<int> n(4);
    for (unsigned int i = 0; i < 3; ++i) {
      n[1] = 1;
      switch (i) {
        case 0:
          n[0] = 0;
          n[2] = 2;
          n[3] = 3;
          break;

        case 1:
          n[0] = 0;
          n[2] = 3;
          n[3] = 2;
          break;

        case 2:
          n[0] = 2;
          n[2] = 3;
          n[3] = 0;
          break;
      }
      ForceFields::UFF::InversionContrib *contrib =
          new ForceFields::UFF::InversionContrib(
              field, improperAtoms[t][n[0]], improperAtoms[t][n[1]],
              improperAtoms[t][n[2]], improperAtoms[t][n[3]],
              improperAtoms[t][4], improperAtoms[t][5], oobForceScalingFactor);
      field->contribs().push_back(ForceFields::ContribPtr(contrib));
    }
  }

  return field;

} // construct3DImproperForceField
Пример #5
0
void testUFFBuilder1(){
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "    Testing UFF builder tools." << std::endl;

  ROMol *mol,*mol2;
  std::string key;

  UFF::AtomicParamVect types;
  bool foundAll;
  ForceFields::ForceField *field;
  boost::shared_array<boost::uint8_t> nbrMat;

  mol = SmilesToMol("CC(O)C");
  Conformer *conf = new Conformer(mol->getNumAtoms());
  int cid = static_cast<int>(mol->addConformer(conf, true));
  TEST_ASSERT(mol);
  boost::tie(types,foundAll)=UFF::getAtomTypes(*mol);
  TEST_ASSERT(foundAll);
  TEST_ASSERT(types.size()==mol->getNumAtoms());
  field=new ForceFields::ForceField();
  UFF::Tools::addBonds(*mol,types,field);

  TEST_ASSERT(field->contribs().size()==3);

  nbrMat = UFF::Tools::buildNeighborMatrix(*mol);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,0)==UFF::Tools::RELATION_1_X);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,1)==UFF::Tools::RELATION_1_2);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,2)==UFF::Tools::RELATION_1_3);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,3)==UFF::Tools::RELATION_1_3);

  UFF::Tools::addAngles(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==6);

  // there are no non-bonded terms here:
  UFF::Tools::addNonbonded(*mol,cid,types,field,nbrMat);
  TEST_ASSERT(field->contribs().size()==6);

  // and no torsions either, until we add Hs:
  UFF::Tools::addTorsions(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==6);

  delete mol;
  delete field;
  mol = SmilesToMol("CCOC");
  Conformer *conf2 = new Conformer(mol->getNumAtoms());
  cid = static_cast<int>(mol->addConformer(conf2, true));
  TEST_ASSERT(mol);
  boost::tie(types,foundAll)=UFF::getAtomTypes(*mol);
  TEST_ASSERT(foundAll);
  TEST_ASSERT(types.size()==mol->getNumAtoms());
  field=new ForceFields::ForceField();
  UFF::Tools::addBonds(*mol,types,field);

  TEST_ASSERT(field->contribs().size()==3);

  nbrMat = UFF::Tools::buildNeighborMatrix(*mol);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,0)==UFF::Tools::RELATION_1_X);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,1)==UFF::Tools::RELATION_1_2);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,2)==UFF::Tools::RELATION_1_3);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,3)==UFF::Tools::RELATION_1_X);

  UFF::Tools::addAngles(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==5);
  UFF::Tools::addNonbonded(*mol,cid,types,field,nbrMat);
  TEST_ASSERT(field->contribs().size()==6);
  UFF::Tools::addTorsions(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==7);



  delete mol;
  delete field;
  mol = SmilesToMol("CO");
  Conformer *conf3 = new Conformer(mol->getNumAtoms());
  cid = static_cast<int>(mol->addConformer(conf3, true));
  TEST_ASSERT(mol);
  boost::tie(types,foundAll)=UFF::getAtomTypes(*mol);
  TEST_ASSERT(foundAll);
  TEST_ASSERT(types.size()==mol->getNumAtoms());

  field=new ForceFields::ForceField();
  UFF::Tools::addBonds(*mol,types,field);

  TEST_ASSERT(field->contribs().size()==1);

  nbrMat = UFF::Tools::buildNeighborMatrix(*mol);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,0)==UFF::Tools::RELATION_1_X);
  TEST_ASSERT(UFF::Tools::getTwoBitCell(nbrMat,1)==UFF::Tools::RELATION_1_2);

  UFF::Tools::addAngles(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==1);
  UFF::Tools::addNonbonded(*mol,cid,types,field,nbrMat);
  TEST_ASSERT(field->contribs().size()==1);
  UFF::Tools::addTorsions(*mol,types,field);
  TEST_ASSERT(field->contribs().size()==1);

  
  mol2 = MolOps::addHs(*mol);
  TEST_ASSERT(mol2->getNumAtoms()==6);
  delete field;
  
  boost::tie(types,foundAll)=UFF::getAtomTypes(*mol2);
  TEST_ASSERT(foundAll);
  TEST_ASSERT(types.size()==mol2->getNumAtoms());

  field=new ForceFields::ForceField();
  UFF::Tools::addBonds(*mol2,types,field);
  TEST_ASSERT(field->contribs().size()==5);

  nbrMat = UFF::Tools::buildNeighborMatrix(*mol2);
  UFF::Tools::addAngles(*mol2,types,field);
  TEST_ASSERT(field->contribs().size()==12);
  UFF::Tools::addNonbonded(*mol2,cid,types,field,nbrMat);
  TEST_ASSERT(field->contribs().size()==15);
  UFF::Tools::addTorsions(*mol2,types,field);
  TEST_ASSERT(field->contribs().size()==18);
  delete mol2;

  delete mol;
  delete field;
  
  BOOST_LOG(rdErrorLog) << "  done" << std::endl;
}
Пример #6
0
void testTorsionAngleM6() {
  std::cerr << "-------------------------------------" << std::endl;
  std::cerr << " Test CrystalFF torsional term." << std::endl;

  ForceFields::ForceField ff;
  Point3D p1, p2, p3, p4;
  RDGeom::PointPtrVect &ps = ff.positions();
  ps.push_back(&p1);
  ps.push_back(&p2);
  ps.push_back(&p3);
  ps.push_back(&p4);

  ForceFields::CrystalFF::TorsionAngleContribM6 *contrib;
  // ------- ------- ------- ------- ------- ------- -------
  // Basic SP3 - SP3
  // ------- ------- ------- ------- ------- ------- -------

  // [!#1:1][CX4H2:2]!@[CX4H2:3][!#1:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
  std::vector<int> signs(6, 1);
  std::vector<double> v(6, 0.0);
  v[2] = 4.0;

  contrib = new ForceFields::CrystalFF::TorsionAngleContribM6(&ff, 0, 1, 2, 3,
                                                              v, signs);
  ff.contribs().push_back(ForceFields::ContribPtr(contrib));

  p1.x = 0;
  p1.y = 1.5;
  p1.z = 0;

  p2.x = 0.0;
  p2.y = 0.0;
  p2.z = 0.0;

  p3.x = 1.5;
  p3.y = 0.0;
  p3.z = 0.0;

  p4.x = 1.5;
  p4.y = 0.0;
  p4.z = 1.5;

  ff.initialize();
  ff.minimize(10, 1e-8, 1e-8);
  double cosPhi = ForceFields::MMFF::Utils::calcTorsionCosPhi(
      *(RDGeom::Point3D *)ff.positions()[0],
      *(RDGeom::Point3D *)ff.positions()[1],
      *(RDGeom::Point3D *)ff.positions()[2],
      *(RDGeom::Point3D *)ff.positions()[3]);
  TEST_ASSERT(RDKit::feq(cosPhi, 0.5, 1e-4));

  // ------- ------- ------- ------- ------- ------- -------
  // Basic SP2 - SP2
  // ------- ------- ------- ------- ------- ------- -------

  signs[1] = -1;
  v[2] = 0.0;
  v[1] = 7.0;

  ff.contribs().pop_back();
  contrib = new ForceFields::CrystalFF::TorsionAngleContribM6(&ff, 0, 1, 2, 3,
                                                              v, signs);
  ff.contribs().push_back(ForceFields::ContribPtr(contrib));

  p1.x = 0;
  p1.y = 1.5;
  p1.z = 0.1;

  p2.x = 0.0;
  p2.y = 0.0;
  p2.z = 0.0;

  p3.x = 1.5;
  p3.y = 0.0;
  p3.z = 0.0;

  p4.x = 1.5;
  p4.y = 0.2;
  p4.z = 1.5;

  ff.initialize();
  ff.minimize(10, 1e-8, 1e-8);
  cosPhi = ForceFields::MMFF::Utils::calcTorsionCosPhi(
      *(RDGeom::Point3D *)ff.positions()[0],
      *(RDGeom::Point3D *)ff.positions()[1],
      *(RDGeom::Point3D *)ff.positions()[2],
      *(RDGeom::Point3D *)ff.positions()[3]);
  TEST_ASSERT(RDKit::feq(cosPhi, 1.0, 1e-4));
}
Пример #7
0
ForceFields::ForceField *constructPlain3DForceField(
    const BoundsMatrix &mmat, RDGeom::Point3DPtrVect &positions,
    const std::vector<std::pair<int, int> > &bonds,
    const std::vector<std::vector<int> > &angles,
    const std::vector<std::vector<int> > &expTorsionAtoms,
    const std::vector<std::pair<std::vector<int>, std::vector<double> > > &
        expTorsionAngles,
    const std::vector<int> &atomNums) {
  (void)atomNums;
  unsigned int N = mmat.numRows();
  CHECK_INVARIANT(N == positions.size(), "");
  CHECK_INVARIANT(expTorsionAtoms.size() == expTorsionAngles.size(), "");
  ForceFields::ForceField *field =
      new ForceFields::ForceField(positions[0]->dimension());
  for (unsigned int i = 0; i < N; ++i) {
    field->positions().push_back(positions[i]);
  }

  // keep track which atoms are 1,2- or 1,3-restrained
  boost::dynamic_bitset<> atomPairs(N * N);

  // torsion constraints
  for (unsigned int t = 0; t < expTorsionAtoms.size(); ++t) {
    int i = expTorsionAtoms[t][0];
    int j = expTorsionAtoms[t][1];
    int k = expTorsionAtoms[t][2];
    int l = expTorsionAtoms[t][3];
    if (i < j)
      atomPairs[i * N + j] = 1;
    else
      atomPairs[j * N + i] = 1;
    // expTorsionAngles[t][0] = (signs, V's)
    ForceFields::CrystalFF::TorsionAngleContribM6 *contrib =
        new ForceFields::CrystalFF::TorsionAngleContribM6(
            field, i, j, k, l, expTorsionAngles[t].second,
            expTorsionAngles[t].first);
    field->contribs().push_back(ForceFields::ContribPtr(contrib));
  }  // torsion constraints

  double fdist = 100.0;  // force constant
  // 1,2 distance constraints
  std::vector<std::pair<int, int> >::const_iterator bi;
  for (bi = bonds.begin(); bi != bonds.end(); ++bi) {
    unsigned int i = bi->first;
    unsigned int j = bi->second;
    if (i < j)
      atomPairs[i * N + j] = 1;
    else
      atomPairs[j * N + i] = 1;
    double d = ((*positions[i]) - (*positions[j])).length();
    double l = d - 0.01;
    double u = d + 0.01;
    ForceFields::UFF::DistanceConstraintContrib *contrib =
        new ForceFields::UFF::DistanceConstraintContrib(field, i, j, l, u,
                                                        fdist);
    field->contribs().push_back(ForceFields::ContribPtr(contrib));
  }

  // 1,3 distance constraints
  for (unsigned int a = 1; a < angles.size(); ++a) {
    unsigned int i = angles[a][0];
    unsigned int j = angles[a][2];
    if (i < j)
      atomPairs[i * N + j] = 1;
    else
      atomPairs[j * N + i] = 1;
    double d = ((*positions[i]) - (*positions[j])).length();
    double l = d - 0.01;
    double u = d + 0.01;
    ForceFields::UFF::DistanceConstraintContrib *contrib =
        new ForceFields::UFF::DistanceConstraintContrib(field, i, j, l, u,
                                                        fdist);
    field->contribs().push_back(ForceFields::ContribPtr(contrib));
  }

  // minimum distance for all other atom pairs
  fdist = 10.0;
  for (unsigned int i = 1; i < N; ++i) {
    for (unsigned int j = 0; j < i; ++j) {
      if (!atomPairs[j * N + i]) {
        double l = mmat.getLowerBound(i, j);
        double u = mmat.getUpperBound(i, j);
        ForceFields::UFF::DistanceConstraintContrib *contrib =
            new ForceFields::UFF::DistanceConstraintContrib(field, i, j, l, u,
                                                            fdist);
        field->contribs().push_back(ForceFields::ContribPtr(contrib));
      }
    }
  }

  return field;
}  // constructPlain3DForceField
Пример #8
0
ForceFields::ForceField *construct3DForceField(
    const BoundsMatrix &mmat, RDGeom::Point3DPtrVect &positions,
    const std::vector<std::pair<int, int> > &bonds,
    const std::vector<std::vector<int> > &angles,
    const std::vector<std::vector<int> > &expTorsionAtoms,
    const std::vector<std::pair<std::vector<int>, std::vector<double> > > &
        expTorsionAngles,
    const std::vector<std::vector<int> > &improperAtoms,
    const std::vector<int> &atomNums) {
  (void)atomNums;
  unsigned int N = mmat.numRows();
  CHECK_INVARIANT(N == positions.size(), "");
  CHECK_INVARIANT(expTorsionAtoms.size() == expTorsionAngles.size(), "");
  ForceFields::ForceField *field =
      new ForceFields::ForceField(positions[0]->dimension());
  for (unsigned int i = 0; i < N; ++i) {
    field->positions().push_back(positions[i]);
  }

  // keep track which atoms are 1,2- or 1,3-restrained
  boost::dynamic_bitset<> atomPairs(N * N);

  // torsion constraints
  for (unsigned int t = 0; t < expTorsionAtoms.size(); ++t) {
    int i = expTorsionAtoms[t][0];
    int j = expTorsionAtoms[t][1];
    int k = expTorsionAtoms[t][2];
    int l = expTorsionAtoms[t][3];
    if (i < j)
      atomPairs[i * N + j] = 1;
    else
      atomPairs[j * N + i] = 1;
    // expTorsionAngles[t][0] = (signs, V's)
    ForceFields::CrystalFF::TorsionAngleContribM6 *contrib =
        new ForceFields::CrystalFF::TorsionAngleContribM6(
            field, i, j, k, l, expTorsionAngles[t].second,
            expTorsionAngles[t].first);
    field->contribs().push_back(ForceFields::ContribPtr(contrib));
  }  // torsion constraints

  // improper torsions / out-of-plane bend / inversion
  double oobForceScalingFactor = 10.0;
  for (unsigned int t = 0; t < improperAtoms.size(); ++t) {
    std::vector<int> n(4);
    for (unsigned int i = 0; i < 3; ++i) {
      n[1] = 1;
      switch (i) {
        case 0:
          n[0] = 0;
          n[2] = 2;
          n[3] = 3;
          break;

        case 1:
          n[0] = 0;
          n[2] = 3;
          n[3] = 2;
          break;

        case 2:
          n[0] = 2;
          n[2] = 3;
          n[3] = 0;
          break;
      }
      ForceFields::UFF::InversionContrib *contrib =
          new ForceFields::UFF::InversionContrib(
              field, improperAtoms[t][n[0]], improperAtoms[t][n[1]],
              improperAtoms[t][n[2]], improperAtoms[t][n[3]],
              improperAtoms[t][4], improperAtoms[t][5], oobForceScalingFactor);
      field->contribs().push_back(ForceFields::ContribPtr(contrib));
    }
  }

  double fdist = 100.0;  // force constant
  // 1,2 distance constraints
  std::vector<std::pair<int, int> >::const_iterator bi;
  for (bi = bonds.begin(); bi != bonds.end(); ++bi) {
    unsigned int i = bi->first;
    unsigned int j = bi->second;
    if (i < j)
      atomPairs[i * N + j] = 1;
    else
      atomPairs[j * N + i] = 1;
    double d = ((*positions[i]) - (*positions[j])).length();
    double l = d - 0.01;
    double u = d + 0.01;
    ForceFields::UFF::DistanceConstraintContrib *contrib =
        new ForceFields::UFF::DistanceConstraintContrib(field, i, j, l, u,
                                                        fdist);
    field->contribs().push_back(ForceFields::ContribPtr(contrib));
  }

  // 1,3 distance constraints
  for (unsigned int a = 0; a < angles.size(); ++a) {
    unsigned int i = angles[a][0];
    unsigned int j = angles[a][1];
    unsigned int k = angles[a][2];
    if (i < j)
      atomPairs[i * N + j] = 1;
    else
      atomPairs[j * N + i] = 1;
    // check for triple bonds
    if (angles[a][3]) {
      ForceFields::UFF::AngleConstraintContrib *contrib =
          new ForceFields::UFF::AngleConstraintContrib(field, i, j, k, 179.0,
                                                       180.0, fdist);
      field->contribs().push_back(ForceFields::ContribPtr(contrib));
    } else {
      double d = ((*positions[i]) - (*positions[k])).length();
      double l = d - 0.01;
      double u = d + 0.01;
      ForceFields::UFF::DistanceConstraintContrib *contrib =
          new ForceFields::UFF::DistanceConstraintContrib(field, i, k, l, u,
                                                          fdist);
      field->contribs().push_back(ForceFields::ContribPtr(contrib));
    }
  }

  // minimum distance for all other atom pairs
  fdist = 10.0;
  for (unsigned int i = 1; i < N; ++i) {
    for (unsigned int j = 0; j < i; ++j) {
      if (!atomPairs[j * N + i]) {
        double l = mmat.getLowerBound(i, j);
        double u = mmat.getUpperBound(i, j);
        ForceFields::UFF::DistanceConstraintContrib *contrib =
            new ForceFields::UFF::DistanceConstraintContrib(field, i, j, l, u,
                                                            fdist);
        field->contribs().push_back(ForceFields::ContribPtr(contrib));
      }
    }
  }

  return field;
}  // construct3DForceField
Пример #9
0
void testMMFFBuilder1() {
  BOOST_LOG(rdErrorLog) << "-------------------------------------" << std::endl;
  BOOST_LOG(rdErrorLog) << "    Testing MMFF builder tools." << std::endl;

  ROMol *mol, *mol2;

  ForceFields::ForceField *field;
  boost::shared_array<boost::uint8_t> nbrMat;

  mol = SmilesToMol("CC(O)C");
  Conformer *conf = new Conformer(mol->getNumAtoms());
  int cid = static_cast<int>(mol->addConformer(conf, true));
  TEST_ASSERT(mol);
  MMFF::MMFFMolProperties *mmffMolProperties =
      new MMFF::MMFFMolProperties(*mol);
  TEST_ASSERT(mmffMolProperties);
  TEST_ASSERT(mmffMolProperties->isValid());
  field = new ForceFields::ForceField();
  MMFF::Tools::addBonds(*mol, mmffMolProperties, field);

  TEST_ASSERT(field->contribs().size() == 3);

  nbrMat = MMFF::Tools::buildNeighborMatrix(*mol);
  // the neighbor matrix is an upper triangular matrix
  // position indices are as follows:
  //  0  1  2  3
  //     4  5  6
  //        7  8
  //           9
  TEST_ASSERT(MMFF::Tools::twoBitCellPos(mol->getNumAtoms(), 1, 1) == 4);
  TEST_ASSERT(MMFF::Tools::twoBitCellPos(mol->getNumAtoms(), 2, 1) == 5);
  TEST_ASSERT(MMFF::Tools::twoBitCellPos(mol->getNumAtoms(), 1, 2) == 5);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 0) ==
              MMFF::Tools::RELATION_1_X);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 1) ==
              MMFF::Tools::RELATION_1_2);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 2) ==
              MMFF::Tools::RELATION_1_3);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 3) ==
              MMFF::Tools::RELATION_1_3);

  MMFF::Tools::addAngles(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 6);

  // there are no non-bonded terms here:
  MMFF::Tools::addVdW(*mol, cid, mmffMolProperties, field, nbrMat);
  TEST_ASSERT(field->contribs().size() == 6);

  // and no torsions either, until we add Hs:
  MMFF::Tools::addTorsions(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 6);

  delete mol;
  delete field;
  delete mmffMolProperties;
  mol = SmilesToMol("CCOC");
  Conformer *conf2 = new Conformer(mol->getNumAtoms());
  cid = static_cast<int>(mol->addConformer(conf2, true));
  TEST_ASSERT(mol);
  mmffMolProperties = new MMFF::MMFFMolProperties(*mol);
  TEST_ASSERT(mmffMolProperties);
  TEST_ASSERT(mmffMolProperties->isValid());
  field = new ForceFields::ForceField();
  MMFF::Tools::addBonds(*mol, mmffMolProperties, field);

  TEST_ASSERT(field->contribs().size() == 3);

  nbrMat = MMFF::Tools::buildNeighborMatrix(*mol);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 0) ==
              MMFF::Tools::RELATION_1_X);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 1) ==
              MMFF::Tools::RELATION_1_2);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 2) ==
              MMFF::Tools::RELATION_1_3);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 3) ==
              MMFF::Tools::RELATION_1_4);

  MMFF::Tools::addAngles(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 5);
  MMFF::Tools::addVdW(*mol, cid, mmffMolProperties, field, nbrMat);
  TEST_ASSERT(field->contribs().size() == 6);
  MMFF::Tools::addTorsions(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 7);

  delete mol;
  delete field;
  delete mmffMolProperties;
  mol = SmilesToMol("CO");
  Conformer *conf3 = new Conformer(mol->getNumAtoms());
  cid = static_cast<int>(mol->addConformer(conf3, true));
  TEST_ASSERT(mol);
  mmffMolProperties = new MMFF::MMFFMolProperties(*mol);
  TEST_ASSERT(mmffMolProperties);
  TEST_ASSERT(mmffMolProperties->isValid());

  field = new ForceFields::ForceField();
  MMFF::Tools::addBonds(*mol, mmffMolProperties, field);

  TEST_ASSERT(field->contribs().size() == 1);

  nbrMat = MMFF::Tools::buildNeighborMatrix(*mol);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 0) ==
              MMFF::Tools::RELATION_1_X);
  TEST_ASSERT(MMFF::Tools::getTwoBitCell(nbrMat, 1) ==
              MMFF::Tools::RELATION_1_2);

  MMFF::Tools::addAngles(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 1);
  MMFF::Tools::addVdW(*mol, cid, mmffMolProperties, field, nbrMat);
  TEST_ASSERT(field->contribs().size() == 1);
  MMFF::Tools::addTorsions(*mol, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 1);

  mol2 = MolOps::addHs(*mol);
  TEST_ASSERT(mol2->getNumAtoms() == 6);
  delete field;
  delete mmffMolProperties;

  mmffMolProperties = new MMFF::MMFFMolProperties(*mol2);
  TEST_ASSERT(mmffMolProperties);
  TEST_ASSERT(mmffMolProperties->isValid());

  field = new ForceFields::ForceField();
  MMFF::Tools::addBonds(*mol2, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 5);

  nbrMat = MMFF::Tools::buildNeighborMatrix(*mol2);
  MMFF::Tools::addAngles(*mol2, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 12);
  MMFF::Tools::addVdW(*mol2, cid, mmffMolProperties, field, nbrMat);
  TEST_ASSERT(field->contribs().size() == 15);
  MMFF::Tools::addTorsions(*mol2, mmffMolProperties, field);
  TEST_ASSERT(field->contribs().size() == 18);
  delete mol2;

  delete mol;
  delete field;
  delete mmffMolProperties;

  BOOST_LOG(rdErrorLog) << "  done" << std::endl;
}