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inter_force.c
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/*************************************************************************************************************
The MIT License
Copyright (C) 2006-2019 David Dubbeldam, Sofia Calero, Thijs Vlugt, Donald E. Ellis, and Randall Q. Snurr.
[email protected] http://www.uva.nl/profiel/d/u/d.dubbeldam/d.dubbeldam.html
[email protected] http://www.upo.es/raspa/
[email protected] http://homepage.tudelft.nl/v9k6y
[email protected] http://dvworld.northwestern.edu/
[email protected] http://zeolites.cqe.northwestern.edu/
Permission is hereby granted, free of charge, to any person
obtaining a copy of this software and associated documentation
files (the "Software"), to deal in the Software without
restriction, including without limitation the rights to use,
copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to 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 MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT
HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY,
WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
OTHER DEALINGS IN THE SOFTWARE.
**************************************************************************************************************/
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include <stdlib.h>
#include <stdio.h>
#include <math.h>
#include <string.h>
#include <sys/stat.h>
#include "constants.h"
#include "utils.h"
#include "simulation.h"
#include "potentials.h"
#include "output.h"
#include "molecule.h"
#include "framework.h"
#include "framework_energy.h"
#include "framework_force.h"
#include "grids.h"
#include "ewald.h"
#include "inter_energy.h"
#include "inter_force.h"
#include "cbmc.h"
#include "mc_moves.h"
#include "spectra.h"
#include "minimization.h"
void CalculateTotalInterVDWForce(void)
{
int i,j,k,l;
int typeA,typeB,TypeMolA,TypeMolB;
REAL rr;
REAL energy,force_factor;
VECTOR pos,posA,posB,dr,f;
REAL ReductionA,ReductionB;
VECTOR drA,drB,fa,fb;
VECTOR posA1,posA2,posB1,posB2;
REAL ra,rb;
REAL scalingA,scalingB;
int ConnectedAtomA1,ConnectedAtomA2;
int ConnectedAtomB1,ConnectedAtomB2;
VECTOR v,w;
REAL length_v,length_w;
REAL dot_product;
UAdsorbateAdsorbateVDW[CurrentSystem]=0.0;
UAdsorbateCationVDW[CurrentSystem]=0.0;
UCationCationVDW[CurrentSystem]=0.0;
if(OmitInterMolecularInteractions) return;
for(i=0;i<NumberOfAdsorbateMolecules[CurrentSystem];i++)
{
TypeMolA=Adsorbates[CurrentSystem][i].Type;
for(k=0;k<Adsorbates[CurrentSystem][i].NumberOfAtoms;k++)
{
typeA=Adsorbates[CurrentSystem][i].Atoms[k].Type;
posA=Adsorbates[CurrentSystem][i].Atoms[k].AnisotropicPosition;
scalingA=Adsorbates[CurrentSystem][i].Atoms[k].CFVDWScalingParameter;
ReductionA=0.0;
ConnectedAtomA1=ConnectedAtomA2=-1;
ra=drA.x=drA.y=drA.z=0.0;
v.x=v.y=v.z=length_v=0.0;
if(PseudoAtoms[typeA].AnisotropicCorrection)
{
switch(Components[TypeMolA].Connectivity[k])
{
case 0:
break;
case 1:
ConnectedAtomA1=Components[TypeMolA].ConnectivityList[k][0];
if(PseudoAtoms[typeA].AnisotropicType==RELATIVE)
ReductionA=1.0+PseudoAtoms[typeA].AnisotropicDisplacement;
else
{
posA1=Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Position;
pos=Adsorbates[CurrentSystem][i].Atoms[k].Position;
drA.x=posA1.x-pos.x;
drA.y=posA1.y-pos.y;
drA.z=posA1.z-pos.z;
drA=ApplyBoundaryCondition(drA);
ra=sqrt(SQR(drA.x)+SQR(drA.y)+SQR(drA.z));
ReductionA=PseudoAtoms[typeA].AnisotropicDisplacement;
}
break;
case 2:
switch(Components[TypeMolA].AnisotropicType)
{
case ANISOTROPIC_BISECTION:
fprintf(stderr, "ERROR: 'ANISOTROPIC_BISECTION' not implemented yet in routine 'CalculateTotalInterVDWForce' (inter_force.c)\n");
exit(0);
break;
case ANISOTROPIC_MID_POINT:
ReductionA=PseudoAtoms[typeA].AnisotropicDisplacement;
ConnectedAtomA1=Components[TypeMolA].ConnectivityList[k][0];
ConnectedAtomA2=Components[TypeMolA].ConnectivityList[k][1];
pos=Adsorbates[CurrentSystem][i].Atoms[k].Position;
posA1=Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Position;
posA2=Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA2].Position;
v.x=pos.x-0.5*(posA1.x+posA2.x);
v.y=pos.y-0.5*(posA1.y+posA2.y);
v.z=pos.z-0.5*(posA1.z+posA2.z);
length_v=sqrt(SQR(v.x)+SQR(v.y)+SQR(v.z));
break;
default:
fprintf(stderr, "ERROR!\n");
exit(0);
break;
}
break;
default:
break;
}
}
// loop over adsorbant molecules
if(!OmitAdsorbateAdsorbateVDWInteractions)
{
for(j=i+1;j<NumberOfAdsorbateMolecules[CurrentSystem];j++)
{
TypeMolB=Adsorbates[CurrentSystem][j].Type;
for(l=0;l<Adsorbates[CurrentSystem][j].NumberOfAtoms;l++)
{
typeB=Adsorbates[CurrentSystem][j].Atoms[l].Type;
posB=Adsorbates[CurrentSystem][j].Atoms[l].AnisotropicPosition;
scalingB=Adsorbates[CurrentSystem][j].Atoms[l].CFVDWScalingParameter;
ReductionB=0.0;
ConnectedAtomB1=ConnectedAtomB2=-1;
rb=drB.x=drB.y=drB.z=0.0;
w.x=w.y=w.z=length_w=0.0;
if(PseudoAtoms[typeB].AnisotropicCorrection)
{
switch(Components[TypeMolB].Connectivity[l])
{
case 0:
break;
case 1:
ConnectedAtomB1=Components[TypeMolB].ConnectivityList[l][0];
if(PseudoAtoms[typeB].AnisotropicType==RELATIVE)
ReductionB=1.0+PseudoAtoms[typeB].AnisotropicDisplacement;
else
{
posB1=Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Position;
pos=Adsorbates[CurrentSystem][j].Atoms[l].Position;
drB.x=posB1.x-pos.x;
drB.y=posB1.y-pos.y;
drB.z=posB1.z-pos.z;
drB=ApplyBoundaryCondition(drB);
rb=sqrt(SQR(drB.x)+SQR(drB.y)+SQR(drB.z));
ReductionB=PseudoAtoms[typeB].AnisotropicDisplacement;
}
break;
case 2:
switch(Components[TypeMolB].AnisotropicType)
{
case ANISOTROPIC_BISECTION:
fprintf(stderr, "ERROR: 'ANISOTROPIC_BISECTION' not implemented yet in routine 'CalculateTotalInterVDWForce' (inter_force.c)\n");
exit(0);
break;
case ANISOTROPIC_MID_POINT:
ReductionB=PseudoAtoms[typeB].AnisotropicDisplacement;
ConnectedAtomB1=Components[TypeMolB].ConnectivityList[l][0];
ConnectedAtomB2=Components[TypeMolB].ConnectivityList[l][1];
posB1=Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Position;
posB2=Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB2].Position;
pos=Adsorbates[CurrentSystem][j].Atoms[l].Position;
w.x=pos.x-0.5*(posB1.x+posB2.x);
w.y=pos.y-0.5*(posB1.y+posB2.y);
w.z=pos.z-0.5*(posB1.z+posB2.z);
length_w=sqrt(SQR(w.x)+SQR(w.y)+SQR(w.z));
break;
}
break;
default:
break;
}
}
dr.x=posA.x-posB.x;
dr.y=posA.y-posB.y;
dr.z=posA.z-posB.z;
dr=ApplyBoundaryCondition(dr);
rr=SQR(dr.x)+SQR(dr.y)+SQR(dr.z);
if(rr<CutOffVDWSquared)
{
PotentialGradient(typeA,typeB,rr,&energy,&force_factor,scalingA*scalingB);
UAdsorbateAdsorbateVDW[CurrentSystem]+=energy;
// forces
f.x=force_factor*dr.x;
f.y=force_factor*dr.y;
f.z=force_factor*dr.z;
if(PseudoAtoms[typeA].AnisotropicCorrection)
{
switch(Components[TypeMolA].Connectivity[k])
{
case 0:
break;
case 1:
if(PseudoAtoms[typeA].AnisotropicType==RELATIVE)
{
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=ReductionA*f.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=ReductionA*f.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=ReductionA*f.z;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=(1.0-ReductionA)*f.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=(1.0-ReductionA)*f.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=(1.0-ReductionA)*f.z;
}
else
{
dot_product=dr.x*drA.x+dr.y*drA.y+dr.z*drA.z;
fa.x=(-ReductionA*drA.x*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.x)*force_factor;
fa.y=(-ReductionA*drA.y*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.y)*force_factor;
fa.z=(-ReductionA*drA.z*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.z)*force_factor;
fb.x=(ReductionA*drA.x*dot_product/CUBE(ra)-(ReductionA/ra)*dr.x)*force_factor;
fb.y=(ReductionA*drA.y*dot_product/CUBE(ra)-(ReductionA/ra)*dr.y)*force_factor;
fb.z=(ReductionA*drA.z*dot_product/CUBE(ra)-(ReductionA/ra)*dr.z)*force_factor;
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=fa.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=fa.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=fa.z;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=fb.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=fb.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=fb.z;
}
break;
case 2:
dot_product=v.x*dr.x+v.y*dr.y+v.z*dr.z;
fa.x=0.5*(ReductionA*v.x*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.x)*force_factor;
fa.y=0.5*(ReductionA*v.y*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.y)*force_factor;
fa.z=0.5*(ReductionA*v.z*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.z)*force_factor;
fb.x=(-ReductionA*v.x*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.x)*force_factor;
fb.y=(-ReductionA*v.y*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.y)*force_factor;
fb.z=(-ReductionA*v.z*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.z)*force_factor;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=fa.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=fa.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=fa.z;
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=fb.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=fb.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=fb.z;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.x-=fa.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.y-=fa.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.z-=fa.z;
break;
default:
fprintf(stderr, "Not yet implemented in routine 'CalculateTotalInterVDWForce'\n");
exit(0);
break;
}
}
else
{
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=f.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=f.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=f.z;
}
if(PseudoAtoms[typeB].AnisotropicCorrection)
{
switch(Components[TypeMolB].Connectivity[l])
{
case 0:
break;
case 1:
if(PseudoAtoms[typeB].AnisotropicType==RELATIVE)
{
Adsorbates[CurrentSystem][j].Atoms[l].Force.x+=ReductionB*f.x;
Adsorbates[CurrentSystem][j].Atoms[l].Force.y+=ReductionB*f.y;
Adsorbates[CurrentSystem][j].Atoms[l].Force.z+=ReductionB*f.z;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=(1.0-ReductionB)*f.x;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=(1.0-ReductionB)*f.y;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=(1.0-ReductionB)*f.z;
}
else
{
dot_product=dr.x*drB.x+dr.y*drB.y+dr.z*drB.z;
fa.x=(-ReductionB*drB.x*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.x)*force_factor;
fa.y=(-ReductionB*drB.y*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.y)*force_factor;
fa.z=(-ReductionB*drB.z*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.z)*force_factor;
fb.x=(ReductionB*drB.x*dot_product/CUBE(rb)-(ReductionB/rb)*dr.x)*force_factor;
fb.y=(ReductionB*drB.y*dot_product/CUBE(rb)-(ReductionB/rb)*dr.y)*force_factor;
fb.z=(ReductionB*drB.z*dot_product/CUBE(rb)-(ReductionB/rb)*dr.z)*force_factor;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=fb.x;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=fb.y;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=fb.z;
Adsorbates[CurrentSystem][j].Atoms[l].Force.x+=fa.x;
Adsorbates[CurrentSystem][j].Atoms[l].Force.y+=fa.y;
Adsorbates[CurrentSystem][j].Atoms[l].Force.z+=fa.z;
}
break;
case 2:
dot_product=w.x*dr.x+w.y*dr.y+w.z*dr.z;
fa.x=0.5*(ReductionB*w.x*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.x)*force_factor;
fa.y=0.5*(ReductionB*w.y*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.y)*force_factor;
fa.z=0.5*(ReductionB*w.z*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.z)*force_factor;
fb.x=(-ReductionB*w.x*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.x)*force_factor;
fb.y=(-ReductionB*w.y*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.y)*force_factor;
fb.z=(-ReductionB*w.z*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.z)*force_factor;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=fa.x;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=fa.y;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=fa.z;
Adsorbates[CurrentSystem][j].Atoms[l].Force.x+=fb.x;
Adsorbates[CurrentSystem][j].Atoms[l].Force.y+=fb.y;
Adsorbates[CurrentSystem][j].Atoms[l].Force.z+=fb.z;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.x+=fa.x;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.y+=fa.y;
Adsorbates[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.z+=fa.z;
break;
default:
fprintf(stderr, "Not yet implemented in routine 'CalculateTotalInterVDWForce'\n");
exit(0);
break;
}
}
else
{
Adsorbates[CurrentSystem][j].Atoms[l].Force.x+=f.x;
Adsorbates[CurrentSystem][j].Atoms[l].Force.y+=f.y;
Adsorbates[CurrentSystem][j].Atoms[l].Force.z+=f.z;
}
StrainDerivativeTensor[CurrentSystem].ax+=f.x*dr.x;
StrainDerivativeTensor[CurrentSystem].bx+=f.y*dr.x;
StrainDerivativeTensor[CurrentSystem].cx+=f.z*dr.x;
StrainDerivativeTensor[CurrentSystem].ay+=f.x*dr.y;
StrainDerivativeTensor[CurrentSystem].by+=f.y*dr.y;
StrainDerivativeTensor[CurrentSystem].cy+=f.z*dr.y;
StrainDerivativeTensor[CurrentSystem].az+=f.x*dr.z;
StrainDerivativeTensor[CurrentSystem].bz+=f.y*dr.z;
StrainDerivativeTensor[CurrentSystem].cz+=f.z*dr.z;
}
}
}
}
if(!OmitAdsorbateCationVDWInteractions)
{
for(j=0;j<NumberOfCationMolecules[CurrentSystem];j++)
{
TypeMolB=Cations[CurrentSystem][j].Type;
for(l=0;l<Cations[CurrentSystem][j].NumberOfAtoms;l++)
{
posB=Cations[CurrentSystem][j].Atoms[l].AnisotropicPosition;
typeB=Cations[CurrentSystem][j].Atoms[l].Type;
scalingB=Cations[CurrentSystem][j].Atoms[l].CFVDWScalingParameter;
ReductionB=0.0;
ConnectedAtomB1=ConnectedAtomB2=-1;
rb=drB.x=drB.y=drB.z=0.0;
w.x=w.y=w.z=length_w=0.0;
if(PseudoAtoms[typeB].AnisotropicCorrection)
{
switch(Components[TypeMolB].Connectivity[l])
{
case 0:
break;
case 1:
ConnectedAtomB1=Components[TypeMolB].ConnectivityList[l][0];
if(PseudoAtoms[typeB].AnisotropicType==RELATIVE)
ReductionB=1.0+PseudoAtoms[typeB].AnisotropicDisplacement;
else
{
posB1=Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Position;
pos=Cations[CurrentSystem][j].Atoms[l].Position;
drB.x=posB1.x-pos.x;
drB.y=posB1.y-pos.y;
drB.z=posB1.z-pos.z;
drB=ApplyBoundaryCondition(drB);
rb=sqrt(SQR(drB.x)+SQR(drB.y)+SQR(drB.z));
ReductionB=PseudoAtoms[typeB].AnisotropicDisplacement;
}
break;
case 2:
switch(Components[TypeMolB].AnisotropicType)
{
case ANISOTROPIC_BISECTION:
fprintf(stderr, "ERROR: 'ANISOTROPIC_BISECTION' not implemented yet in routine 'CalculateTotalInterVDWForce' (inter_force.c)\n");
exit(0);
break;
case ANISOTROPIC_MID_POINT:
ReductionB=PseudoAtoms[typeB].AnisotropicDisplacement;
ConnectedAtomB1=Components[TypeMolB].ConnectivityList[l][0];
ConnectedAtomB2=Components[TypeMolB].ConnectivityList[l][1];
posB1=Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Position;
posB2=Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Position;
pos=Cations[CurrentSystem][j].Atoms[l].Position;
w.x=pos.x-0.5*(posB1.x+posB2.x);
w.y=pos.y-0.5*(posB1.y+posB2.y);
w.z=pos.z-0.5*(posB1.z+posB2.z);
length_w=sqrt(SQR(w.x)+SQR(w.y)+SQR(w.z));
break;
}
break;
default:
break;
}
}
dr.x=posA.x-posB.x;
dr.y=posA.y-posB.y;
dr.z=posA.z-posB.z;
dr=ApplyBoundaryCondition(dr);
rr=SQR(dr.x)+SQR(dr.y)+SQR(dr.z);
if(rr<CutOffVDWSquared)
{
PotentialGradient(typeA,typeB,rr,&energy,&force_factor,scalingA*scalingB);
// energy
UAdsorbateCationVDW[CurrentSystem]+=energy;
// forces
f.x=force_factor*dr.x;
f.y=force_factor*dr.y;
f.z=force_factor*dr.z;
if(PseudoAtoms[typeA].AnisotropicCorrection)
{
switch(Components[TypeMolA].Connectivity[k])
{
case 0:
break;
case 1:
if(PseudoAtoms[typeA].AnisotropicType==RELATIVE)
{
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=ReductionA*f.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=ReductionA*f.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=ReductionA*f.z;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=(1.0-ReductionA)*f.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=(1.0-ReductionA)*f.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=(1.0-ReductionA)*f.z;
}
else
{
dot_product=dr.x*drA.x+dr.y*drA.y+dr.z*drA.z;
fa.x=(-ReductionA*drA.x*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.x)*force_factor;
fa.y=(-ReductionA*drA.y*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.y)*force_factor;
fa.z=(-ReductionA*drA.z*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.z)*force_factor;
fb.x=(ReductionA*drA.x*dot_product/CUBE(ra)-(ReductionA/ra)*dr.x)*force_factor;
fb.y=(ReductionA*drA.y*dot_product/CUBE(ra)-(ReductionA/ra)*dr.y)*force_factor;
fb.z=(ReductionA*drA.z*dot_product/CUBE(ra)-(ReductionA/ra)*dr.z)*force_factor;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=fb.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=fb.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=fb.z;
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=fa.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=fa.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=fa.z;
}
break;
case 2:
dot_product=v.x*dr.x+v.y*dr.y+v.z*dr.z;
fa.x=0.5*(ReductionA*v.x*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.x)*force_factor;
fa.y=0.5*(ReductionA*v.y*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.y)*force_factor;
fa.z=0.5*(ReductionA*v.z*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.z)*force_factor;
fb.x=(-ReductionA*v.x*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.x)*force_factor;
fb.y=(-ReductionA*v.y*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.y)*force_factor;
fb.z=(-ReductionA*v.z*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.z)*force_factor;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=fa.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=fa.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=fa.z;
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=fb.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=fb.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=fb.z;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.x-=fa.x;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.y-=fa.y;
Adsorbates[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.z-=fa.z;
break;
default:
fprintf(stderr, "Not yet implemented in routine 'CalculateTotalInterVDWForce'\n");
exit(0);
break;
}
}
else
{
Adsorbates[CurrentSystem][i].Atoms[k].Force.x-=f.x;
Adsorbates[CurrentSystem][i].Atoms[k].Force.y-=f.y;
Adsorbates[CurrentSystem][i].Atoms[k].Force.z-=f.z;
}
if(PseudoAtoms[typeB].AnisotropicCorrection)
{
switch(Components[TypeMolB].Connectivity[l])
{
case 0:
break;
case 1:
if(PseudoAtoms[typeB].AnisotropicType==RELATIVE)
{
Cations[CurrentSystem][j].Atoms[l].Force.x+=ReductionB*f.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=ReductionB*f.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=ReductionB*f.z;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=(1.0-ReductionB)*f.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=(1.0-ReductionB)*f.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=(1.0-ReductionB)*f.z;
}
else
{
dot_product=dr.x*drB.x+dr.y*drB.y+dr.z*drB.z;
fa.x=(-ReductionB*drB.x*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.x)*force_factor;
fa.y=(-ReductionB*drB.y*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.y)*force_factor;
fa.z=(-ReductionB*drB.z*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.z)*force_factor;
fb.x=(ReductionB*drB.x*dot_product/CUBE(rb)-(ReductionB/rb)*dr.x)*force_factor;
fb.y=(ReductionB*drB.y*dot_product/CUBE(rb)-(ReductionB/rb)*dr.y)*force_factor;
fb.z=(ReductionB*drB.z*dot_product/CUBE(rb)-(ReductionB/rb)*dr.z)*force_factor;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=fb.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=fb.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=fb.z;
Cations[CurrentSystem][j].Atoms[l].Force.x+=fa.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=fa.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=fa.z;
}
break;
case 2:
dot_product=w.x*dr.x+w.y*dr.y+w.z*dr.z;
fa.x=0.5*(ReductionB*w.x*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.x)*force_factor;
fa.y=0.5*(ReductionB*w.y*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.y)*force_factor;
fa.z=0.5*(ReductionB*w.z*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.z)*force_factor;
fb.x=(-ReductionB*w.x*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.x)*force_factor;
fb.y=(-ReductionB*w.y*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.y)*force_factor;
fb.z=(-ReductionB*w.z*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.z)*force_factor;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=fa.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=fa.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=fa.z;
Cations[CurrentSystem][j].Atoms[l].Force.x+=fb.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=fb.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=fb.z;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.x+=fa.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.y+=fa.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.z+=fa.z;
break;
default:
fprintf(stderr, "Not yet implemented in routine 'CalculateTotalInterVDWForce'\n");
exit(0);
break;
}
}
else
{
Cations[CurrentSystem][j].Atoms[l].Force.x+=f.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=f.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=f.z;
}
// stress-tensor
StrainDerivativeTensor[CurrentSystem].ax+=f.x*dr.x;
StrainDerivativeTensor[CurrentSystem].bx+=f.y*dr.x;
StrainDerivativeTensor[CurrentSystem].cx+=f.z*dr.x;
StrainDerivativeTensor[CurrentSystem].ay+=f.x*dr.y;
StrainDerivativeTensor[CurrentSystem].by+=f.y*dr.y;
StrainDerivativeTensor[CurrentSystem].cy+=f.z*dr.y;
StrainDerivativeTensor[CurrentSystem].az+=f.x*dr.z;
StrainDerivativeTensor[CurrentSystem].bz+=f.y*dr.z;
StrainDerivativeTensor[CurrentSystem].cz+=f.z*dr.z;
}
}
}
}
}
}
if(!OmitCationCationVDWInteractions)
{
for(i=0;i<NumberOfCationMolecules[CurrentSystem];i++)
{
TypeMolA=Cations[CurrentSystem][i].Type;
for(k=0;k<Cations[CurrentSystem][i].NumberOfAtoms;k++)
{
typeA=Cations[CurrentSystem][i].Atoms[k].Type;
posA=Cations[CurrentSystem][i].Atoms[k].AnisotropicPosition;
scalingA=Cations[CurrentSystem][i].Atoms[k].CFVDWScalingParameter;
ReductionA=0.0;
ConnectedAtomA1=ConnectedAtomA2=-1;
ra=drA.x=drA.y=drA.z=0.0;
v.x=v.y=v.z=length_v=0.0;
if(PseudoAtoms[typeA].AnisotropicCorrection)
{
switch(Components[TypeMolA].Connectivity[k])
{
case 0:
break;
case 1:
ConnectedAtomA1=Components[TypeMolA].ConnectivityList[k][0];
if(PseudoAtoms[typeA].AnisotropicType==RELATIVE)
ReductionA=1.0+PseudoAtoms[typeA].AnisotropicDisplacement;
else
{
posA1=Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Position;
pos=Cations[CurrentSystem][i].Atoms[k].Position;
drA.x=posA1.x-pos.x;
drA.y=posA1.y-pos.y;
drA.z=posA1.z-pos.z;
drA=ApplyBoundaryCondition(drA);
ra=sqrt(SQR(drA.x)+SQR(drA.y)+SQR(drA.z));
ReductionA=PseudoAtoms[typeA].AnisotropicDisplacement;
}
break;
case 2:
switch(Components[TypeMolA].AnisotropicType)
{
case ANISOTROPIC_BISECTION:
fprintf(stderr, "ERROR: 'ANISOTROPIC_BISECTION' not implemented yet in routine 'CalculateTotalInterVDWForce' (inter_force.c)\n");
exit(0);
break;
case ANISOTROPIC_MID_POINT:
ReductionA=PseudoAtoms[typeA].AnisotropicDisplacement;
ConnectedAtomA1=Components[TypeMolA].ConnectivityList[k][0];
ConnectedAtomA2=Components[TypeMolA].ConnectivityList[k][1];
pos=Cations[CurrentSystem][i].Atoms[k].Position;
posA1=Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Position;
posA2=Cations[CurrentSystem][i].Atoms[ConnectedAtomA2].Position;
v.x=pos.x-0.5*(posA1.x+posA2.x);
v.y=pos.y-0.5*(posA1.y+posA2.y);
v.z=pos.z-0.5*(posA1.z+posA2.z);
length_v=sqrt(SQR(v.x)+SQR(v.y)+SQR(v.z));
break;
default:
fprintf(stderr, "ERROR!\n");
exit(0);
break;
}
break;
default:
break;
}
}
// loop over cation molecules
for(j=i+1;j<NumberOfCationMolecules[CurrentSystem];j++)
{
TypeMolB=Cations[CurrentSystem][j].Type;
for(l=0;l<Cations[CurrentSystem][j].NumberOfAtoms;l++)
{
posB=Cations[CurrentSystem][j].Atoms[l].AnisotropicPosition;
typeB=Cations[CurrentSystem][j].Atoms[l].Type;
scalingB=Cations[CurrentSystem][j].Atoms[l].CFVDWScalingParameter;
ReductionB=0.0;
ConnectedAtomB1=ConnectedAtomB2=-1;
rb=drB.x=drB.y=drB.z=0.0;
w.x=w.y=w.z=length_w=0.0;
if(PseudoAtoms[typeB].AnisotropicCorrection)
{
switch(Components[TypeMolB].Connectivity[l])
{
case 0:
break;
case 1:
ConnectedAtomB1=Components[TypeMolB].ConnectivityList[l][0];
if(PseudoAtoms[typeB].AnisotropicType==RELATIVE)
ReductionB=1.0+PseudoAtoms[typeB].AnisotropicDisplacement;
else
{
posB1=Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Position;
pos=Cations[CurrentSystem][j].Atoms[l].Position;
drB.x=posB1.x-pos.x;
drB.y=posB1.y-pos.y;
drB.z=posB1.z-pos.z;
drB=ApplyBoundaryCondition(drB);
rb=sqrt(SQR(drB.x)+SQR(drB.y)+SQR(drB.z));
ReductionB=PseudoAtoms[typeB].AnisotropicDisplacement;
}
break;
case 2:
switch(Components[TypeMolB].AnisotropicType)
{
case ANISOTROPIC_BISECTION:
fprintf(stderr, "ERROR: 'ANISOTROPIC_BISECTION' not implemented yet in routine 'CalculateTotalInterVDWForce' (inter_force.c)\n");
exit(0);
break;
case ANISOTROPIC_MID_POINT:
ReductionB=PseudoAtoms[typeB].AnisotropicDisplacement;
ConnectedAtomB1=Components[TypeMolB].ConnectivityList[l][0];
ConnectedAtomB2=Components[TypeMolB].ConnectivityList[l][1];
posB1=Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Position;
posB2=Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Position;
pos=Cations[CurrentSystem][j].Atoms[l].Position;
w.x=pos.x-0.5*(posB1.x+posB2.x);
w.y=pos.y-0.5*(posB1.y+posB2.y);
w.z=pos.z-0.5*(posB1.z+posB2.z);
length_w=sqrt(SQR(w.x)+SQR(w.y)+SQR(w.z));
break;
}
break;
default:
break;
}
}
dr.x=posA.x-posB.x;
dr.y=posA.y-posB.y;
dr.z=posA.z-posB.z;
dr=ApplyBoundaryCondition(dr);
rr=SQR(dr.x)+SQR(dr.y)+SQR(dr.z);
if(rr<CutOffVDWSquared)
{
PotentialGradient(typeA,typeB,rr,&energy,&force_factor,scalingA*scalingB);
// energy
UCationCationVDW[CurrentSystem]+=energy;
// forces
f.x=force_factor*dr.x;
f.y=force_factor*dr.y;
f.z=force_factor*dr.z;
if(PseudoAtoms[typeA].AnisotropicCorrection)
{
switch(Components[TypeMolA].Connectivity[k])
{
case 0:
break;
case 1:
if(PseudoAtoms[typeA].AnisotropicType==RELATIVE)
{
Cations[CurrentSystem][i].Atoms[k].Force.x-=ReductionA*f.x;
Cations[CurrentSystem][i].Atoms[k].Force.y-=ReductionA*f.y;
Cations[CurrentSystem][i].Atoms[k].Force.z-=ReductionA*f.z;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=(1.0-ReductionA)*f.x;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=(1.0-ReductionA)*f.y;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=(1.0-ReductionA)*f.z;
}
else
{
dot_product=dr.x*drA.x+dr.y*drA.y+dr.z*drA.z;
fa.x=(-ReductionA*drA.x*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.x)*force_factor;
fa.y=(-ReductionA*drA.y*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.y)*force_factor;
fa.z=(-ReductionA*drA.z*dot_product/CUBE(ra)+(1.0+ReductionA/ra)*dr.z)*force_factor;
fb.x=(ReductionA*drA.x*dot_product/CUBE(ra)-(ReductionA/ra)*dr.x)*force_factor;
fb.y=(ReductionA*drA.y*dot_product/CUBE(ra)-(ReductionA/ra)*dr.y)*force_factor;
fb.z=(ReductionA*drA.z*dot_product/CUBE(ra)-(ReductionA/ra)*dr.z)*force_factor;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=fb.x;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=fb.y;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=fb.z;
Cations[CurrentSystem][i].Atoms[k].Force.x-=fa.x;
Cations[CurrentSystem][i].Atoms[k].Force.y-=fa.y;
Cations[CurrentSystem][i].Atoms[k].Force.z-=fa.z;
}
break;
case 2:
dot_product=v.x*dr.x+v.y*dr.y+v.z*dr.z;
fa.x=0.5*(ReductionA*v.x*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.x)*force_factor;
fa.y=0.5*(ReductionA*v.y*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.y)*force_factor;
fa.z=0.5*(ReductionA*v.z*dot_product/CUBE(length_v)-(ReductionA/length_v)*dr.z)*force_factor;
fb.x=(-ReductionA*v.x*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.x)*force_factor;
fb.y=(-ReductionA*v.y*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.y)*force_factor;
fb.z=(-ReductionA*v.z*dot_product/CUBE(length_v)+(1.0+ReductionA/length_v)*dr.z)*force_factor;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.x-=fa.x;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.y-=fa.y;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA1].Force.z-=fa.z;
Cations[CurrentSystem][i].Atoms[k].Force.x-=fb.x;
Cations[CurrentSystem][i].Atoms[k].Force.y-=fb.y;
Cations[CurrentSystem][i].Atoms[k].Force.z-=fb.z;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.x-=fa.x;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.y-=fa.y;
Cations[CurrentSystem][i].Atoms[ConnectedAtomA2].Force.z-=fa.z;
break;
default:
fprintf(stderr, "Not yet implemented in routine 'CalculateTotalInterVDWForce'\n");
exit(0);
break;
}
}
else
{
Cations[CurrentSystem][i].Atoms[k].Force.x-=f.x;
Cations[CurrentSystem][i].Atoms[k].Force.y-=f.y;
Cations[CurrentSystem][i].Atoms[k].Force.z-=f.z;
}
if(PseudoAtoms[typeB].AnisotropicCorrection)
{
switch(Components[TypeMolB].Connectivity[l])
{
case 0:
break;
case 1:
if(PseudoAtoms[typeB].AnisotropicType==RELATIVE)
{
Cations[CurrentSystem][j].Atoms[l].Force.x+=ReductionB*f.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=ReductionB*f.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=ReductionB*f.z;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=(1.0-ReductionB)*f.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=(1.0-ReductionB)*f.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=(1.0-ReductionB)*f.z;
}
else
{
dot_product=dr.x*drB.x+dr.y*drB.y+dr.z*drB.z;
fa.x=(-ReductionB*drB.x*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.x)*force_factor;
fa.y=(-ReductionB*drB.y*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.y)*force_factor;
fa.z=(-ReductionB*drB.z*dot_product/CUBE(rb)+(1.0+ReductionB/rb)*dr.z)*force_factor;
fb.x=(ReductionB*drB.x*dot_product/CUBE(rb)-(ReductionB/rb)*dr.x)*force_factor;
fb.y=(ReductionB*drB.y*dot_product/CUBE(rb)-(ReductionB/rb)*dr.y)*force_factor;
fb.z=(ReductionB*drB.z*dot_product/CUBE(rb)-(ReductionB/rb)*dr.z)*force_factor;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=fb.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=fb.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=fb.z;
Cations[CurrentSystem][j].Atoms[l].Force.x+=fa.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=fa.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=fa.z;
}
break;
case 2:
dot_product=w.x*dr.x+w.y*dr.y+w.z*dr.z;
fa.x=0.5*(ReductionB*w.x*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.x)*force_factor;
fa.y=0.5*(ReductionB*w.y*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.y)*force_factor;
fa.z=0.5*(ReductionB*w.z*dot_product/CUBE(length_w)-(ReductionB/length_w)*dr.z)*force_factor;
fb.x=(-ReductionB*w.x*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.x)*force_factor;
fb.y=(-ReductionB*w.y*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.y)*force_factor;
fb.z=(-ReductionB*w.z*dot_product/CUBE(length_w)+(1.0+ReductionB/length_w)*dr.z)*force_factor;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.x+=fa.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.y+=fa.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB1].Force.z+=fa.z;
Cations[CurrentSystem][j].Atoms[l].Force.x+=fb.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=fb.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=fb.z;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.x+=fa.x;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.y+=fa.y;
Cations[CurrentSystem][j].Atoms[ConnectedAtomB2].Force.z+=fa.z;
break;
default:
fprintf(stderr, "Not yet implemented in routine 'CalculateTotalInterVDWForce'\n");
exit(0);
break;
}
}
else
{
Cations[CurrentSystem][j].Atoms[l].Force.x+=f.x;
Cations[CurrentSystem][j].Atoms[l].Force.y+=f.y;
Cations[CurrentSystem][j].Atoms[l].Force.z+=f.z;
}
// stress-tensor
StrainDerivativeTensor[CurrentSystem].ax+=f.x*dr.x;
StrainDerivativeTensor[CurrentSystem].bx+=f.y*dr.x;
StrainDerivativeTensor[CurrentSystem].cx+=f.z*dr.x;
StrainDerivativeTensor[CurrentSystem].ay+=f.x*dr.y;
StrainDerivativeTensor[CurrentSystem].by+=f.y*dr.y;
StrainDerivativeTensor[CurrentSystem].cy+=f.z*dr.y;
StrainDerivativeTensor[CurrentSystem].az+=f.x*dr.z;
StrainDerivativeTensor[CurrentSystem].bz+=f.y*dr.z;
StrainDerivativeTensor[CurrentSystem].cz+=f.z*dr.z;
}
}
}
}
}
}
}
int CalculateTotalInterChargeChargeCoulombForce(void)
{
int i,j,k,l;
int typeA,typeB;
REAL rr;
REAL chargeA,chargeB;
REAL U,force_factor;
VECTOR posA,posB,dr,f;
REAL UWolfCorrection,NetchargeB;
REAL scalingA,scalingB;
UAdsorbateAdsorbateChargeChargeReal[CurrentSystem]=0.0;
UAdsorbateCationChargeChargeReal[CurrentSystem]=0.0;
UCationCationChargeChargeReal[CurrentSystem]=0.0;
if(ChargeMethod==NONE) return 0;
if(OmitInterMolecularInteractions) return 0;
for(i=0;i<NumberOfAdsorbateMolecules[CurrentSystem];i++)
{
for(k=0;k<Adsorbates[CurrentSystem][i].NumberOfAtoms;k++)
{
typeA=Adsorbates[CurrentSystem][i].Atoms[k].Type;
posA=Adsorbates[CurrentSystem][i].Atoms[k].Position;
scalingA=Adsorbates[CurrentSystem][i].Atoms[k].CFChargeScalingParameter;
chargeA=scalingA*Adsorbates[CurrentSystem][i].Atoms[k].Charge;
// loop over adsorbant molecules
if(!OmitAdsorbateAdsorbateCoulombInteractions)
{
for(j=i+1;j<NumberOfAdsorbateMolecules[CurrentSystem];j++)
{
for(l=0;l<Adsorbates[CurrentSystem][j].NumberOfAtoms;l++)
{
posB=Adsorbates[CurrentSystem][j].Atoms[l].Position;
dr.x=posA.x-posB.x;
dr.y=posA.y-posB.y;
dr.z=posA.z-posB.z;
dr=ApplyBoundaryCondition(dr);
rr=SQR(dr.x)+SQR(dr.y)+SQR(dr.z);