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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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25
src/fix_recenter.cpp
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@ -28,6 +28,8 @@
using namespace LAMMPS_NS;
enum{BOX,LATTICE,FRACTION};
/* ---------------------------------------------------------------------- */
FixRecenter::FixRecenter(LAMMPS *lmp, int narg, char **arg) :
@ -52,7 +54,7 @@ FixRecenter::FixRecenter(LAMMPS *lmp, int narg, char **arg) :
// optional args
group2bit = groupbit;
scaleflag = 1;
scaleflag = LATTICE;
int iarg = 6;
while (iarg < narg) {
@ -62,9 +64,9 @@ FixRecenter::FixRecenter(LAMMPS *lmp, int narg, char **arg) :
group2bit = group->bitmask[igroup2];
iarg += 2;
} else if (strcmp(arg[iarg],"units") == 0) {
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1;
else if (strcmp(arg[iarg+1],"fraction") == 0) scaleflag = 2;
if (strcmp(arg[iarg+1],"box") == 0) scaleflag = BOX;
else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = LATTICE;
else if (strcmp(arg[iarg+1],"fraction") == 0) scaleflag = FRACTION;
else error->all("Illegal fix recenter command");
iarg += 2;
} else error->all("Illegal fix recenter command");
@ -72,11 +74,11 @@ FixRecenter::FixRecenter(LAMMPS *lmp, int narg, char **arg) :
// scale xcom,ycom,zcom
if (scaleflag == 1 && domain->lattice == NULL)
if (scaleflag == LATTICE && domain->lattice == NULL)
error->all("Use of fix recenter with undefined lattice");
double xscale,yscale,zscale;
if (scaleflag == 1) {
if (scaleflag == LATTICE) {
xscale = domain->lattice->xlattice;
yscale = domain->lattice->ylattice;
zscale = domain->lattice->zlattice;
@ -140,7 +142,7 @@ void FixRecenter::initial_integrate(int vflag)
double xtarget,ytarget,ztarget;
double *bboxlo,*bboxhi;
if (scaleflag == 2) {
if (scaleflag == FRACTION) {
if (domain->triclinic == 0) {
bboxlo = domain->boxlo;
bboxhi = domain->boxhi;
@ -151,15 +153,18 @@ void FixRecenter::initial_integrate(int vflag)
}
if (xinitflag) xtarget = xinit;
else if (scaleflag == 2) xtarget = bboxlo[0] + xcom*(bboxhi[0] - bboxlo[0]);
else if (scaleflag == FRACTION)
xtarget = bboxlo[0] + xcom*(bboxhi[0] - bboxlo[0]);
else xtarget = xcom;
if (yinitflag) ytarget = yinit;
else if (scaleflag == 2) ytarget = bboxlo[1] + ycom*(bboxhi[1] - bboxlo[1]);
else if (scaleflag == FRACTION)
ytarget = bboxlo[1] + ycom*(bboxhi[1] - bboxlo[1]);
else ytarget = ycom;
if (zinitflag) ztarget = zinit;
else if (scaleflag == 2) ztarget = bboxlo[2] + zcom*(bboxhi[2] - bboxlo[2]);
else if (scaleflag == FRACTION)
ztarget = bboxlo[2] + zcom*(bboxhi[2] - bboxlo[2]);
else ztarget = zcom;
// current COM