Interaction.h

#ifndef PSCF_INTERACTION_H
#define PSCF_INTERACTION_H
 
/*
* PSCF - Polymer Self-Consistent Field Theory
*
* Copyright 2016 - 2022, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/
 
#include <util/param/ParamComposite.h>    // base class
#include <util/containers/Array.h>        // argument (template)
#include <util/containers/Matrix.h>       // argument (template)
#include <util/global.h>                  
 
namespace Pscf {
 
   using namespace Util;
 
   class Interaction : public ParamComposite
   {
 
   public:
 
      Interaction();
 
      virtual ~Interaction();
 
      void setNMonomer(int nMonomer);
 
      virtual void readParameters(std::istream& in);
 
      void setChi(int i, int j, double chi);
 
      virtual 
      double fHelmholtz(Array<double> const & c) const;
 
      virtual 
      void computeW(Array<double> const & c, Array<double>& w) 
      const;
 
      virtual 
      void computeC(Array<double> const & w, Array<double>& c, double& xi)
      const;
 
      virtual 
      void computeXi(Array<double> const & w, double& xi)
      const;
 
      virtual 
      void computeDwDc(Array<double> const & c, Matrix<double>& dWdC)
      const;
 
      DMatrix<double> const & chi() const;
 
      double chi(int i, int j) const;
 
      double chiInverse(int i, int j) const;
 
      int nMonomer() const;
 
   private:
 
      // Symmetric matrix of interaction parameters.
      DMatrix<double> chi_;
 
      // Inverse of matrix chi_.
      DMatrix<double> chiInverse_;
 
      int nMonomer_;
 
      void updateMembers();
 
   };
 
   // Inline function
 
   inline int Interaction::nMonomer() const
   {  return nMonomer_; }
 
   inline DMatrix<double> const &  Interaction::chi() const
   {  return chi_; }
 
   inline double Interaction::chi(int i, int j) const
   {  return chi_(i, j); }
 
   inline double Interaction::chiInverse(int i, int j) const
   {  return chiInverse_(i, j); }
 
} // namespace Pscf
#endif