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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@371 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 00:54:02 +00:00
parent a70ee2eadc
commit 9e1f8bcd6a
64 changed files with 1785 additions and 772 deletions
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47
src/create_box.cpp
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@ -18,6 +18,7 @@
#include "force.h"
#include "domain.h"
#include "region.h"
#include "region_prism.h"
#include "comm.h"
#include "update.h"
#include "error.h"
@ -39,6 +40,8 @@ void CreateBox::command(int narg, char **arg)
if (force->dimension == 2 && domain->zperiodic == 0)
error->all("Cannot run 2d simulation with nonperiodic Z dimension");
domain->box_exist = 1;
// find region ID
int iregion;
@ -50,26 +53,33 @@ void CreateBox::command(int narg, char **arg)
if (domain->regions[iregion]->interior == 0)
error->all("Create_box region must be of type inside");
// set global box from region extent
// if region not prism:
// setup orthogonal domain
// set simulation domain from region extent
// if region is prism:
// seutp triclinic domain
// set simulation domain params from prism params
domain->boxxlo = domain->regions[iregion]->extent_xlo;
domain->boxxhi = domain->regions[iregion]->extent_xhi;
domain->boxylo = domain->regions[iregion]->extent_ylo;
domain->boxyhi = domain->regions[iregion]->extent_yhi;
domain->boxzlo = domain->regions[iregion]->extent_zlo;
domain->boxzhi = domain->regions[iregion]->extent_zhi;
domain->box_exist = 1;
if (strcmp(domain->regions[iregion]->style,"prism") != 0) {
domain->boxxlo = domain->regions[iregion]->extent_xlo;
domain->boxxhi = domain->regions[iregion]->extent_xhi;
domain->boxylo = domain->regions[iregion]->extent_ylo;
domain->boxyhi = domain->regions[iregion]->extent_yhi;
domain->boxzlo = domain->regions[iregion]->extent_zlo;
domain->boxzhi = domain->regions[iregion]->extent_zhi;
if (comm->me == 0) {
if (screen)
fprintf(screen,"Created box = (%g %g %g) to (%g %g %g)\n",
domain->boxxlo,domain->boxylo,domain->boxzlo,
domain->boxxhi,domain->boxyhi,domain->boxzhi);
if (logfile)
fprintf(logfile,"Created box = (%g %g %g) to (%g %g %g)\n",
domain->boxxlo,domain->boxylo,domain->boxzlo,
domain->boxxhi,domain->boxyhi,domain->boxzhi);
} else {
domain->triclinic = 1;
RegPrism *region = (RegPrism *) domain->regions[iregion];
domain->boxxlo = region->xlo;
domain->boxxhi = region->xhi;
domain->boxylo = region->ylo;
domain->boxyhi = region->yhi;
domain->boxzlo = region->zlo;
domain->boxzhi = region->zhi;
domain->xy = region->xy;
domain->xz = region->xz;
domain->yz = region->yz;
}
// if molecular, zero out topology info
@ -100,6 +110,7 @@ void CreateBox::command(int narg, char **arg)
atom->allocate_type_arrays();
domain->print_box("Created ");
domain->set_initial_box();
domain->set_global_box();
comm->set_procs();