Interaction.cpp

/*
* PSCF - Polymer Self-Consistent Field
*
* Copyright 2015 - 2025, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/
 
#include "Interaction.h"
#include <cmath>
 
namespace Pscf {
 
   using namespace Util;
 
   /*
   * Constructor.
   */
   Interaction::Interaction(bool isCompressible)
    : chi_(),
      zeta_(-1.0),
      nMonomer_(0),
      isCompressible_(isCompressible),
      isInitialized_(false)
   {  setClassName("Interaction"); }
 
   /*
   * Destructor.
   */
   Interaction::~Interaction()
   {}
 
   /*
   * Set the number of monomer types.
   */
   void Interaction::setNMonomer(int nMonomer)
   {  
      UTIL_CHECK(nMonomer_ == 0);
      UTIL_CHECK(!isInitialized_);
      UTIL_CHECK(nMonomer > 0);
      nMonomer_ = nMonomer; 
      chi_.allocate(nMonomer, nMonomer);
      setChiZero();
   }
 
   /*
   * Read parameters from file.
   */
   void Interaction::readParameters(std::istream& in)
   {
      UTIL_CHECK(nMonomer_ > 0);
      UTIL_CHECK(!isInitialized_);
      setChiZero();
      readDSymmMatrix(in, "chi", chi_, nMonomer());
      if (isCompressible_) {
         //isCompressible_ = readOptional(in, "zeta", zeta_).isActive();
         auto& param = readOptional(in, "zeta", zeta_);
         isCompressible_ = param.isActive();
      }
      isInitialized_ = true;
   }
 
   /*
   * Set a single Flory-Huggins chi parameter.
   */
   void Interaction::setChi(int i, int j, double chi)
   {
      UTIL_CHECK(nMonomer_ > 0);
      UTIL_CHECK(isInitialized_);
      UTIL_CHECK(i >= 0);
      UTIL_CHECK(i < nMonomer_);
      UTIL_CHECK(j >= 0);
      UTIL_CHECK(j < nMonomer_);
      chi_(i,j) =  chi;
      if (i != j) {
         chi_(j,i) = chi;
      }
   }
 
   /*
   * Set all elements of the chi matrix to zero.
   */
   void Interaction::setChiZero()
   {
      UTIL_CHECK(nMonomer_ > 0);
      int i, j;
      for (i = 0; i < nMonomer_; ++i) {
         for (j = 0; j < nMonomer_; ++j) {
            chi_(i, j) = 0.0;
         }
      }
   }
 
} // namespace Pscf