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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7061 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-10-10 16:26:58 +00:00
parent 76da1a753b
commit 6d849fea0e
3 changed files with 18 additions and 11 deletions
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7
src/MOLECULE/pair_hbond_dreiding_lj.cpp
View File

@ -76,7 +76,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag)
{ {
int i,j,k,m,ii,jj,kk,inum,jnum,knum,itype,jtype,ktype; int i,j,k,m,ii,jj,kk,inum,jnum,knum,itype,jtype,ktype;
double delx,dely,delz,rsq,rsq1,rsq2,r1,r2; double delx,dely,delz,rsq,rsq1,rsq2,r1,r2;
double factor_hb,force_angle,force_kernel,evdwl,eng_lj; double factor_hb,force_angle,force_kernel,evdwl,eng_lj,ehbond;
double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2;
double fi[3],fj[3],delr1[3],delr2[3]; double fi[3],fj[3],delr1[3],delr2[3];
double r2inv,r10inv; double r2inv,r10inv;
@ -84,7 +84,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag)
int *ilist,*jlist,*klist,*numneigh,**firstneigh; int *ilist,*jlist,*klist,*numneigh,**firstneigh;
Param *pm; Param *pm;
evdwl = 0.0; evdwl = ehbond = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0; else evflag = vflag_fdotr = 0;
@ -186,6 +186,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag)
if (eflag) { if (eflag) {
evdwl = eng_lj * pow(c,pm->ap); evdwl = eng_lj * pow(c,pm->ap);
evdwl *= factor_hb; evdwl *= factor_hb;
ehbond += evdwl;
} }
a = factor_hb*force_angle/s; a = factor_hb*force_angle/s;
@ -234,7 +235,7 @@ void PairHbondDreidingLJ::compute(int eflag, int vflag)
if (eflag_global) { if (eflag_global) {
pvector[0] = hbcount; pvector[0] = hbcount;
pvector[1] = evdwl; pvector[1] = ehbond;
} }
} }

7
src/MOLECULE/pair_hbond_dreiding_morse.cpp
View File

@ -46,14 +46,14 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag)
{ {
int i,j,k,m,ii,jj,kk,inum,jnum,knum,itype,jtype,ktype; int i,j,k,m,ii,jj,kk,inum,jnum,knum,itype,jtype,ktype;
double delx,dely,delz,rsq,rsq1,rsq2,r1,r2; double delx,dely,delz,rsq,rsq1,rsq2,r1,r2;
double factor_hb,force_angle,force_kernel,evdwl; double factor_hb,force_angle,force_kernel,evdwl,ehbond;
double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2; double c,s,a,b,ac,a11,a12,a22,vx1,vx2,vy1,vy2,vz1,vz2;
double fi[3],fj[3],delr1[3],delr2[3]; double fi[3],fj[3],delr1[3],delr2[3];
double r,dr,dexp,eng_morse,switch1,switch2; double r,dr,dexp,eng_morse,switch1,switch2;
int *ilist,*jlist,*klist,*numneigh,**firstneigh; int *ilist,*jlist,*klist,*numneigh,**firstneigh;
Param *pm; Param *pm;
evdwl = 0.0; evdwl = ehbond = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag); if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0; else evflag = vflag_fdotr = 0;
@ -154,6 +154,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag)
if (eflag) { if (eflag) {
evdwl = eng_morse * pow(c,params[m].ap); evdwl = eng_morse * pow(c,params[m].ap);
evdwl *= factor_hb; evdwl *= factor_hb;
ehbond += evdwl;
} }
a = factor_hb*force_angle/s; a = factor_hb*force_angle/s;
@ -202,7 +203,7 @@ void PairHbondDreidingMorse::compute(int eflag, int vflag)
if (eflag_global) { if (eflag_global) {
pvector[0] = hbcount; pvector[0] = hbcount;
pvector[1] = evdwl; pvector[1] = ehbond;
} }
} }

15
src/fix_addforce.cpp
View File

@ -137,28 +137,32 @@ void FixAddForce::init()
if (xstr) { if (xstr) {
xvar = input->variable->find(xstr); xvar = input->variable->find(xstr);
if (xvar < 0) error->all(FLERR,"Variable name for fix addforce does not exist"); if (xvar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->equalstyle(xvar)) xstyle = EQUAL; if (input->variable->equalstyle(xvar)) xstyle = EQUAL;
else if (input->variable->atomstyle(xvar)) xstyle = ATOM; else if (input->variable->atomstyle(xvar)) xstyle = ATOM;
else error->all(FLERR,"Variable for fix addforce is invalid style"); else error->all(FLERR,"Variable for fix addforce is invalid style");
} }
if (ystr) { if (ystr) {
yvar = input->variable->find(ystr); yvar = input->variable->find(ystr);
if (yvar < 0) error->all(FLERR,"Variable name for fix addforce does not exist"); if (yvar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->equalstyle(yvar)) ystyle = EQUAL; if (input->variable->equalstyle(yvar)) ystyle = EQUAL;
else if (input->variable->atomstyle(yvar)) ystyle = ATOM; else if (input->variable->atomstyle(yvar)) ystyle = ATOM;
else error->all(FLERR,"Variable for fix addforce is invalid style"); else error->all(FLERR,"Variable for fix addforce is invalid style");
} }
if (zstr) { if (zstr) {
zvar = input->variable->find(zstr); zvar = input->variable->find(zstr);
if (zvar < 0) error->all(FLERR,"Variable name for fix addforce does not exist"); if (zvar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->equalstyle(zvar)) zstyle = EQUAL; if (input->variable->equalstyle(zvar)) zstyle = EQUAL;
else if (input->variable->atomstyle(zvar)) zstyle = ATOM; else if (input->variable->atomstyle(zvar)) zstyle = ATOM;
else error->all(FLERR,"Variable for fix addforce is invalid style"); else error->all(FLERR,"Variable for fix addforce is invalid style");
} }
if (estr) { if (estr) {
evar = input->variable->find(estr); evar = input->variable->find(estr);
if (evar < 0) error->all(FLERR,"Variable name for fix addforce does not exist"); if (evar < 0)
error->all(FLERR,"Variable name for fix addforce does not exist");
if (input->variable->atomstyle(evar)) estyle = ATOM; if (input->variable->atomstyle(evar)) estyle = ATOM;
else error->all(FLERR,"Variable for fix addforce is invalid style"); else error->all(FLERR,"Variable for fix addforce is invalid style");
} else estyle = NONE; } else estyle = NONE;
@ -167,7 +171,8 @@ void FixAddForce::init()
if (iregion >= 0) { if (iregion >= 0) {
iregion = domain->find_region(idregion); iregion = domain->find_region(idregion);
if (iregion == -1) error->all(FLERR,"Region ID for fix addforce does not exist"); if (iregion == -1)
error->all(FLERR,"Region ID for fix addforce does not exist");
} }
if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM) if (xstyle == ATOM || ystyle == ATOM || zstyle == ATOM)