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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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16
src/change_box.cpp
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@ -32,27 +32,27 @@ ChangeBox::ChangeBox(LAMMPS *lmp) : Pointers(lmp) {}
void ChangeBox::command(int narg, char **arg)
{
if (domain->box_exist == 0)
error->all("Change_box command before simulation box is defined");
if (narg != 1) error->all("Illegal change_box command");
error->all(FLERR,"Change_box command before simulation box is defined");
if (narg != 1) error->all(FLERR,"Illegal change_box command");
int style;
if (strcmp(arg[0],"ortho") == 0) style = ORTHO;
else if (strcmp(arg[0],"triclinic") == 0) style = TRICLINIC;
else error->all("Illegal change_box command");
else error->all(FLERR,"Illegal change_box command");
if (style == ORTHO && domain->triclinic == 0)
error->all("Change_box operation is invalid");
error->all(FLERR,"Change_box operation is invalid");
if (style == TRICLINIC && domain->triclinic == 1)
error->all("Change_box operation is invalid");
error->all(FLERR,"Change_box operation is invalid");
if (style == ORTHO &&
(domain->xy != 0.0 || domain->yz != 0.0 || domain->xz != 0.0))
error->all("Cannot change box to orthogonal when tilt is non-zero");
error->all(FLERR,"Cannot change box to orthogonal when tilt is non-zero");
if (output->ndump)
error->all("Cannot change box with dumps defined");
error->all(FLERR,"Cannot change box with dumps defined");
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->no_change_box)
error->all("Cannot change box with certain fixes defined");
error->all(FLERR,"Cannot change box with certain fixes defined");
if (style == ORTHO) domain->triclinic = 0;
else domain->triclinic = 1;