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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8803 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-09-20 15:51:16 +00:00
parent 1235bc0fe7
commit 9316e35a98
6 changed files with 21 additions and 19 deletions
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9
src/atom.cpp
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@ -603,13 +603,12 @@ void Atom::data_atoms(int n, char *buf)
} }
if (imageflag) if (imageflag)
imagedata = imagedata = ((tagint) (atoi(values[iptr]) + IMGMAX) & IMGMASK) |
(((tagint) atoi(values[iptr+2]) + IMGMAX & IMGMASK) << IMG2BITS) | (((tagint) (atoi(values[iptr+1]) + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) atoi(values[iptr+1]) + IMGMAX & IMGMASK) << IMGBITS) | (((tagint) (atoi(values[iptr+2]) + IMGMAX) & IMGMASK) << IMG2BITS);
(atoi(values[iptr]) + IMGMAX & IMGMASK);
else imagedata = ((tagint) IMGMAX << IMG2BITS) | else imagedata = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX; ((tagint) IMGMAX << IMGBITS) | IMGMAX;
xdata[0] = atof(values[xptr]); xdata[0] = atof(values[xptr]);
xdata[1] = atof(values[xptr+1]); xdata[1] = atof(values[xptr+1]);
xdata[2] = atof(values[xptr+2]); xdata[2] = atof(values[xptr+2]);

6
src/domain.cpp
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@ -1147,9 +1147,9 @@ void Domain::image_flip(int m, int n, int p)
ybox -= p*zbox; ybox -= p*zbox;
xbox -= m*ybox + n*zbox; xbox -= m*ybox + n*zbox;
image[i] = ((zbox + (tagint) IMGMAX & IMGMASK) << IMG2BITS) | image[i] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
((ybox + (tagint) IMGMAX & IMGMASK) << IMGBITS) | (((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(xbox + IMGMAX & IMGMASK); (((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
} }
} }

3
src/fix_adapt.cpp
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@ -200,7 +200,8 @@ void FixAdapt::init()
Pair *pair = force->pair_match(ad->pstyle,1); Pair *pair = force->pair_match(ad->pstyle,1);
if (pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist"); if (pair == NULL) error->all(FLERR,"Fix adapt pair style does not exist");
void *ptr = pair->extract(ad->pparam,ad->pdim); void *ptr = pair->extract(ad->pparam,ad->pdim);
if (ptr == NULL) error->all(FLERR,"Fix adapt pair style param not supported"); if (ptr == NULL)
error->all(FLERR,"Fix adapt pair style param not supported");
ad->pdim = 2; ad->pdim = 2;
if (ad->pdim == 0) ad->scalar = (double *) ptr; if (ad->pdim == 0) ad->scalar = (double *) ptr;

3
src/pair_coul_cut.cpp
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@ -166,7 +166,8 @@ void PairCoulCut::settings(int narg, char **arg)
void PairCoulCut::coeff(int narg, char **arg) void PairCoulCut::coeff(int narg, char **arg)
{ {
if (narg < 2 || narg > 3) error->all(FLERR,"Incorrect args for pair coefficients"); if (narg < 2 || narg > 3)
error->all(FLERR,"Incorrect args for pair coefficients");
if (!allocated) allocate(); if (!allocated) allocate();
int ilo,ihi,jlo,jhi; int ilo,ihi,jlo,jhi;

13
src/read_dump.cpp
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@ -729,8 +729,9 @@ void ReadDump::process_atoms(int n)
// replace image flag in case changed by ix,iy,iz fields // replace image flag in case changed by ix,iy,iz fields
image[m] = ((tagint) xbox << IMG2BITS) | image[m] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
((tagint) ybox << IMGBITS) | zbox; (((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
} }
} }
@ -786,9 +787,8 @@ void ReadDump::process_atoms(int n)
m = atom->nlocal; m = atom->nlocal;
// set atom attributes from other dump file fields // set atom attributes from other dump file fields
// xyzbox = IMGMAX is default value set by create_atom()
xbox = ybox = zbox = IMGMAX; xbox = ybox = zbox = 0;
for (ifield = 1; ifield < nfield; ifield++) { for (ifield = 1; ifield < nfield; ifield++) {
switch (fieldtype[ifield]) { switch (fieldtype[ifield]) {
@ -814,8 +814,9 @@ void ReadDump::process_atoms(int n)
// replace image flag in case changed by ix,iy,iz fields // replace image flag in case changed by ix,iy,iz fields
image[m] = ((tagint) xbox << IMG2BITS) | image[m] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
((tagint) ybox << IMGBITS) | zbox; (((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
} }
} }

6
src/set.cpp
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@ -496,9 +496,9 @@ void Set::set(int keyword)
if (ximageflag) xbox = ximage; if (ximageflag) xbox = ximage;
if (yimageflag) ybox = yimage; if (yimageflag) ybox = yimage;
if (zimageflag) zbox = zimage; if (zimageflag) zbox = zimage;
atom->image[i] = ((zbox + (tagint) IMGMAX & IMGMASK) << IMG2BITS) | atom->image[i] = ((tagint) (xbox + IMGMAX) & IMGMASK) |
((ybox + (tagint) IMGMAX & IMGMASK) << IMGBITS) | (((tagint) (ybox + IMGMAX) & IMGMASK) << IMGBITS) |
(xbox + IMGMAX & IMGMASK); (((tagint) (zbox + IMGMAX) & IMGMASK) << IMG2BITS);
// set dipole moment // set dipole moment