SolventSpecies.cpp

/*
* 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 "SolventSpecies.h"
 
namespace Pscf {
 
   /*
   * Constructor
   */
   SolventSpecies::SolventSpecies()
    : Species(),
      monomerId_(-1),
      size_(0.0)
   {  setClassName("SolventSpecies"); }
 
   /*
   * Destructor
   */
   SolventSpecies::~SolventSpecies()
   {}
 
   /*
   * Read contents of parameter file block
   */
   void SolventSpecies::readParameters(std::istream& in)
   {
      read<int>(in, "monomerId", monomerId_);
      read<double>(in, "size", size_);
 
      // Read phi or mu (but not both)
      bool hasPhi = readOptional(in, "phi", phi_).isActive();
      if (hasPhi) {
         ensemble_ = Species::Closed;
      } else {
         ensemble_ = Species::Open;
         read(in, "mu", mu_);
      }
   }
 
   /*
   * Rest phi to a new value, if closed ensemble.
   */
   void SolventSpecies::setPhi(double phi)
   {
      UTIL_CHECK(ensemble() == Species::Closed);  
      UTIL_CHECK(phi >= 0.0);  
      UTIL_CHECK(phi <= 1.0);  
      phi_ = phi;
   }
 
   /*
   * Rest mu to a new value, if open ensemble.
   */
   void SolventSpecies::setMu(double mu)
   {
      UTIL_CHECK(ensemble() == Species::Open);  
      mu_ = mu; 
   }
 
   /*
   * Set the monomer type id for this solvent species.
   */ 
   void SolventSpecies::setMonomerId(int monomerId)
   {  monomerId_ = monomerId; }
  
   /*
   * Set the size parameter for this solvent.
   */ 
   void SolventSpecies::setSize(double size)
   {  size_ = size; }
 
}