ReferenceLJCoulomb14.cpp

/* Portions copyright (c) 2006 Stanford University and Simbios.
 * Contributors: Pande Group
 *
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 * permit persons to whom the Software is furnished to do so, subject
 * to the following conditions:
 *
 * The above copyright notice and this permission notice shall be included
 * in all copies or substantial portions of the Software.
 *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
 * OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
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#include <string.h>
#include <sstream>

#include "../SimTKUtilities/SimTKOpenMMCommon.h"
#include "../SimTKUtilities/SimTKOpenMMLog.h"
#include "../SimTKUtilities/SimTKOpenMMUtilities.h"
#include "ReferenceLJCoulomb14.h"
#include "ReferenceForce.h"

/**---------------------------------------------------------------------------------------

   ReferenceLJCoulomb14 constructor

   --------------------------------------------------------------------------------------- */

ReferenceLJCoulomb14::ReferenceLJCoulomb14( ) {

   // ---------------------------------------------------------------------------------------

   // static const char* methodName = "\nReferenceLJCoulomb14::ReferenceLJCoulomb14";

   // ---------------------------------------------------------------------------------------

}

/**---------------------------------------------------------------------------------------

   ReferenceLJCoulomb14 destructor

   --------------------------------------------------------------------------------------- */

ReferenceLJCoulomb14::~ReferenceLJCoulomb14( ){

   // ---------------------------------------------------------------------------------------

   // static const char* methodName = "\nReferenceLJCoulomb14::~ReferenceLJCoulomb14";

   // ---------------------------------------------------------------------------------------

}

/**---------------------------------------------------------------------------------------

   Calculate LJ 1-4 ixn

   @param atomIndices      atom indices of 4 atoms in bond
   @param atomCoordinates  atom coordinates
   @param parameters       three parameters:
                                        parameters[0]= (c12/c6)**1/6  (sigma)
										parameters[1]= c6*c6/c12      (4*epsilon)
										parameters[2]= epsfac*q1*q2
   @param forces           force array (forces added to current values)
   @param energiesByBond   energies by bond: energiesByBond[bondIndex]
   @param energiesByAtom   energies by atom: energiesByAtom[atomIndex]

   @return ReferenceForce::DefaultReturn

   --------------------------------------------------------------------------------------- */

int ReferenceLJCoulomb14::calculateBondIxn( int* atomIndices, RealOpenMM** atomCoordinates,
                                     RealOpenMM* parameters, RealOpenMM** forces,
                                     RealOpenMM* energiesByBond,
                                     RealOpenMM* energiesByAtom ) const {

   // ---------------------------------------------------------------------------------------

   // static const char* methodName = "\nReferenceLJCoulomb14::calculateBondIxn";

   // ---------------------------------------------------------------------------------------

   static const std::string methodName = "\nReferenceLJCoulomb14::calculateBondIxn";

   // constants -- reduce Visual Studio warnings regarding conversions between float & double

   static const RealOpenMM zero        =  0.0;
   static const RealOpenMM one         =  1.0;
   static const RealOpenMM two         =  2.0;
   static const RealOpenMM three       =  3.0;
   static const RealOpenMM six         =  6.0;
   static const RealOpenMM twelve      = 12.0;
   static const RealOpenMM oneM        = -1.0;

   static const int threeI             = 3;

   // number of parameters

   static const int numberOfParameters = 3;

   static const int LastAtomIndex      = 2;

   RealOpenMM deltaR[2][ReferenceForce::LastDeltaRIndex];

   // ---------------------------------------------------------------------------------------

   // get deltaR, R2, and R between 2 atoms

   int atomAIndex = atomIndices[0];
   int atomBIndex = atomIndices[1];
   ReferenceForce::getDeltaR( atomCoordinates[atomBIndex], atomCoordinates[atomAIndex], deltaR[0] );  

   RealOpenMM r2        = deltaR[0][ReferenceForce::R2Index];
   RealOpenMM inverseR  = one/(deltaR[0][ReferenceForce::RIndex]);
   RealOpenMM sig2      = inverseR*parameters[0];
              sig2     *= sig2;
   RealOpenMM sig6      = sig2*sig2*sig2;

   RealOpenMM dEdR      = parameters[1]*( twelve*sig6 - six )*sig6;
              dEdR     += (RealOpenMM) (ONE_4PI_EPS0*parameters[2]*inverseR);
              dEdR     *= inverseR*inverseR;

   // accumulate forces

   for( int ii = 0; ii < 3; ii++ ){
      RealOpenMM force        = dEdR*deltaR[0][ii];
      forces[atomAIndex][ii] += force;
      forces[atomBIndex][ii] -= force;
   }

   RealOpenMM energy = parameters[1]*( sig6 - one )*sig6;
   energy += (RealOpenMM) (ONE_4PI_EPS0*parameters[2]*inverseR);

   // accumulate energies

   updateEnergy( energy, energiesByBond, LastAtomIndex, atomIndices, energiesByAtom );

   return ReferenceForce::DefaultReturn;
}