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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1224 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-12-07 00:11:14 +00:00
parent 7aa01eddb7
commit 50ed11cfa9
7 changed files with 6 additions and 14 deletions
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3
src/ASPHERE/pair_gayberne.cpp
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@ -75,8 +75,7 @@ PairGayBerne::~PairGayBerne()
void PairGayBerne::compute(int eflag, int vflag) void PairGayBerne::compute(int eflag, int vflag)
{ {
int i,j,ii,jj,inum,jnum,itype,jtype; int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fx,fy,fz; double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
double one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
double fforce[3],ttor[3],rtor[3],r12[3]; double fforce[3],ttor[3],rtor[3],r12[3];
double a1[3][3],b1[3][3],g1[3][3],a2[3][3],b2[3][3],g2[3][3],temp[3][3]; double a1[3][3],b1[3][3],g1[3][3],a2[3][3],b2[3][3],g2[3][3],temp[3][3];
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;

3
src/ASPHERE/pair_resquared.cpp
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@ -81,8 +81,7 @@ PairRESquared::~PairRESquared()
void PairRESquared::compute(int eflag, int vflag) void PairRESquared::compute(int eflag, int vflag)
{ {
int i,j,ii,jj,inum,jnum,itype,jtype; int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fx,fy,fz; double evdwl,one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
double one_eng,rsq,r2inv,r6inv,forcelj,factor_lj;
double fforce[3],ttor[3],rtor[3],r12[3]; double fforce[3],ttor[3],rtor[3],r12[3];
int *ilist,*jlist,*numneigh,**firstneigh; int *ilist,*jlist,*numneigh,**firstneigh;
RE2Vars wi,wj; RE2Vars wi,wj;

3
src/CLASS2/improper_class2.cpp
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@ -64,8 +64,7 @@ ImproperClass2::~ImproperClass2()
void ImproperClass2::compute(int eflag, int vflag) void ImproperClass2::compute(int eflag, int vflag)
{ {
int i1,i2,i3,i4,i,j,k,n,type; int i1,i2,i3,i4,i,j,k,n,type;
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; double eimproper;
double eimproper,f1[3],f2[3],f3[3],f4[3];
double delr[3][3],rmag[3],rinvmag[3],rmag2[3]; double delr[3][3],rmag[3],rinvmag[3],rmag2[3];
double theta[3],costheta[3],sintheta[3]; double theta[3],costheta[3],sintheta[3];
double cossqtheta[3],sinsqtheta[3],invstheta[3]; double cossqtheta[3],sinsqtheta[3],invstheta[3];

2
src/KSPACE/pair_coul_long.cpp
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@ -68,7 +68,7 @@ PairCoulLong::~PairCoulLong()
void PairCoulLong::compute(int eflag, int vflag) void PairCoulLong::compute(int eflag, int vflag)
{ {
int i,j,ii,jj,inum,jnum,itable; int i,j,ii,jj,inum,jnum,itable;
double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair; double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
double fraction,table; double fraction,table;
double r,r2inv,forcecoul,factor_coul; double r,r2inv,forcecoul,factor_coul;
double grij,expm2,prefactor,t,erfc; double grij,expm2,prefactor,t,erfc;

2
src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp
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@ -77,7 +77,7 @@ void PairLJCutCoulLongTIP4P::compute(int eflag, int vflag)
double r,r2inv,r6inv,forcecoul,forcelj,cforce,negforce; double r,r2inv,r6inv,forcecoul,forcelj,cforce,negforce;
double factor_coul,factor_lj; double factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc; double grij,expm2,prefactor,t,erfc;
double phicoul,philj; double philj;
int iH1,iH2,jH1,jH2; int iH1,iH2,jH1,jH2;
double xiM[3],xjM[3]; double xiM[3],xjM[3];
double *x1,*x2; double *x1,*x2;

2
src/OPT/pair_lj_charmm_coul_long_opt.h
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@ -62,7 +62,7 @@ void PairLJCharmmCoulLongOpt::eval()
int i,j,ii,jj,inum,jnum,itype,jtype,itable; int i,j,ii,jj,inum,jnum,itype,jtype,itable;
double fraction,table; double fraction,table;
double r,r2inv,r6inv,forcecoul,forcelj,fforce,factor_coul,factor_lj; double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
double grij,expm2,prefactor,t,erfc; double grij,expm2,prefactor,t,erfc;
double philj,switch1,switch2; double philj,switch1,switch2;

5
src/fix_msd.cpp
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@ -66,11 +66,6 @@ FixMSD::FixMSD(LAMMPS *lmp, int narg, char **arg) :
int *image = atom->image; int *image = atom->image;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
double xprd = domain->xprd;
double yprd = domain->yprd;
double zprd = domain->zprd;
int xbox,ybox,zbox;
for (int i = 0; i < nlocal; i++) { for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) domain->unmap(x[i],image[i],xoriginal[i]); if (mask[i] & groupbit) domain->unmap(x[i],image[i],xoriginal[i]);
else xoriginal[i][0] = xoriginal[i][1] = xoriginal[i][2] = 0.0; else xoriginal[i][0] = xoriginal[i][1] = xoriginal[i][2] = 0.0;