Params.h

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//
//  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.
//
#ifndef __RD_PARAMS_H__
#define __RD_PARAMS_H__

#include <string>
#include <map>

namespace ForceFields {
  namespace UFF {

    //! class to store atomic parameters for the Universal Force Field
    class AtomicParams {
    public:
      double r1;     //!<  valence bond radius
      double theta0; //!< valence angle
      double x1;     //!< vdW characteristic length
      double D1;     //!< vdW atomic energy
      double zeta;   //!< vdW scaling term
      double Z1;     //!< effective charge
      double V1;     //!< sp3 torsional barrier parameter
      double U1;     //!< torsional contribution for sp2-sp3 bonds
      double GMP_Xi; //!< GMP Electronegativity;
      double GMP_Hardness; //!< GMP Hardness
      double GMP_Radius;   //!< GMP Radius value
    };

  
    namespace Params {
      const double lambda=0.1332;       //!< scaling factor for rBO correction
      const double G=332.06;            //!< bond force constant prefactor
      const double amideBondOrder=1.41; //!< special case bond order for amide C-N bonds.
    };

    //! singleton class for retrieving UFF AtomParams
    /*!
      Use the singleton like this:
      
      \verbatim
      ParamCollection *params=ParamCollection::getParams();
      const AtomParams *ap=params("C_3");
      \endverbatim

      If you have your own parameter data, it can be supplied as a string:
      \verbatim
      ParamCollection *params=ParamCollection::getParams(myParamData);
      const AtomParams *ap=params("C_3");
      \endverbatim
      You are responsible for making sure that the data is in the correct
      format (see Params.cpp for an example).
      
    */
    class ParamCollection {
    public:
      //! gets a pointer to the singleton ParamCollection
      /*!
        \param paramData (optional) a string with parameter data. See
         below for more information about this argument

        \return a pointer to the singleton ParamCollection

        <b>Notes:</b>
          - do <b>not</b> delete the pointer returned here
          - if the singleton ParamCollection has already been instantiated and
            \c paramData is empty, the singleton will be returned.
          - if \c paramData is empty and the singleton ParamCollection has
            not yet been instantiated, the default UFF parameters (from Params.cpp)
            will be used.
          - if \c paramData is supplied, a new singleton will be instantiated.
            The current instantiation (if there is one) will be deleted.
      */
      static ParamCollection *getParams(const std::string &paramData="");
      //! Looks up the parameters for a particular UFF key and returns them.
      /*!
        \return a pointer to the AtomicParams object, NULL on failure.
      */
      const AtomicParams *operator()(const std::string &symbol) const {
        std::map<std::string,AtomicParams>::const_iterator res;
        res=d_params.find(symbol);
        if(res!=d_params.end()){
          return &((*res).second);
        }
        return 0;
      }
    private:
      //! to force this to be a singleton, the constructor must be private
      ParamCollection(std::string paramData);
      static class ParamCollection *ds_instance;    //!< the singleton
      std::map<std::string,AtomicParams> d_params;  //!< the parameter map
    };

  }
}
#endif