Esempio n. 1
0
  bool OpConformer::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*)
  {
    OBMol* pmol = dynamic_cast<OBMol*>(pOb);
    if(!pmol)
      return false;
    pmol->AddHydrogens(false, false);

    OpMap::const_iterator iter;
    bool log = false;
    bool systematic = false;
    bool random = false;
    bool weighted = false;
    int numConformers = 30;

    iter = pmap->find("log");
    if(iter!=pmap->end())
      log=true;

    iter = pmap->find("nconf");
    if(iter!=pmap->end())
      getInteger(iter->second, numConformers);

    iter = pmap->find("systematic");
    if(iter!=pmap->end())
      systematic = true;

    iter = pmap->find("random");
    if(iter!=pmap->end())
      random = true;

    iter = pmap->find("weighted");
    if(iter!=pmap->end())
      weighted = true;

    if (systematic || random || weighted) {
      std::string ff = "MMFF94";
      iter = pmap->find("ff");
      if(iter!=pmap->end())
        ff = iter->second;
      OBForceField* pFF = OBForceField::FindForceField(ff);

      // set some force field variables
      pFF->SetLogFile(&clog);
      pFF->SetLogLevel(log ? OBFF_LOGLVL_MEDIUM : OBFF_LOGLVL_NONE);

      if (!pFF->Setup(*pmol)) {
        cerr  << "Could not setup force field." << endl;
        return false;
      }
    } else {
      int numChildren = 5;
      int mutability = 5;
      int convergence = 25;
      std::string score = "rmsd";

      iter = pmap->find("children");
      if(iter!=pmap->end())
        getInteger(iter->second, numChildren);

      iter = pmap->find("mutability");
      if(iter!=pmap->end())
        getInteger(iter->second, mutability);

      iter = pmap->find("convergence");
      if(iter!=pmap->end())
        getInteger(iter->second, convergence);

      iter = pmap->find("score");
      if(iter!=pmap->end())
        score = iter->second;

      OBConformerSearch cs;
      if (score == "energy")
        cs.SetScore(new OBEnergyConformerScore);

      if (cs.Setup(*pmol, numConformers, numChildren, mutability, convergence)) {
        cs.Search();
        cs.GetConformers(*pmol);
      }
    }

    return true;
  }
Esempio n. 2
0
  bool OpConformer::Do(OBBase* pOb, const char* OptionText, OpMap* pmap, OBConversion*)
  {
    OBMol* pmol = dynamic_cast<OBMol*>(pOb);
    if(!pmol)
      return false;
    pmol->AddHydrogens(false, false);

    OpMap::const_iterator iter;
    bool log = false;
    bool systematic = false;
    bool random = false;
    bool weighted = false;
    bool fast = false;
    int numConformers = 30;

    iter = pmap->find("log");
    if(iter!=pmap->end())
      log=true;

    iter = pmap->find("nconf");
    if(iter!=pmap->end())
      getInteger(iter->second, numConformers);

    iter = pmap->find("systematic");
    if(iter!=pmap->end())
      systematic = true;

    iter = pmap->find("random");
    if(iter!=pmap->end())
      random = true;

    iter = pmap->find("fast");
    if(iter!=pmap->end())
      fast = true;

    iter = pmap->find("weighted");
    if(iter!=pmap->end())
      weighted = true;

    if (systematic || random || fast || weighted) {
      std::string ff = "MMFF94";
      iter = pmap->find("ff");
      if(iter!=pmap->end())
        ff = iter->second;
      OBForceField* pFF = OBForceField::FindForceField(ff);

      // set some force field variables
      pFF->SetLogFile(&clog);
      pFF->SetLogLevel(log ? OBFF_LOGLVL_MEDIUM : OBFF_LOGLVL_NONE);

      // Add cut-offs for faster conformer searching
      // Generally people will perform further optimization on a final conformer
      pFF->EnableCutOff(true);
      pFF->SetVDWCutOff(10.0);
      pFF->SetElectrostaticCutOff(20.0);
      pFF->SetUpdateFrequency(10); // delay updates of non-bonded distances

      if (!pFF->Setup(*pmol)) {
        cerr  << "Could not setup force field." << endl;
        return false;
      }

      // Perform search
      if (systematic) {
        pFF->SystematicRotorSearch(10); // 10 steepest-descent forcfield steps per conformer
      } else if (fast) {
        pFF->FastRotorSearch(true); // permute rotors
      } else if (random) {
        pFF->RandomRotorSearch(numConformers, 10);
      } else if (weighted) {
        pFF->WeightedRotorSearch(numConformers, 10);
      }
      pFF->GetConformers(*pmol);

    } else { // GA-based searching
      int numChildren = 5;
      int mutability = 5;
      int convergence = 5;
      std::string score = "rmsd";

      iter = pmap->find("children");
      if(iter!=pmap->end())
        getInteger(iter->second, numChildren);

      iter = pmap->find("mutability");
      if(iter!=pmap->end())
        getInteger(iter->second, mutability);

      iter = pmap->find("convergence");
      if(iter!=pmap->end())
        getInteger(iter->second, convergence);

      iter = pmap->find("score");
      if(iter!=pmap->end())
        score = iter->second;

      OBConformerSearch cs;
      if (score == "energy")
        cs.SetScore(new OBEnergyConformerScore);
      else if (score == "mine" || score == "minenergy")
        cs.SetScore(new OBMinimizingEnergyConformerScore);
      else if (score == "minr" || score == "minrmsd")
        cs.SetScore(new OBMinimizingRMSDConformerScore);

      if (cs.Setup(*pmol, numConformers, numChildren, mutability, convergence)) {
        cs.Search();
        cs.GetConformers(*pmol);
      }
    }

    return true;
  }