git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2006-09-27 19:51:33 +00:00
parent 3422cb245c
commit 222c95507e
536 changed files with 108384 additions and 0 deletions
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@ -0,0 +1,103 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under 
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "stdlib.h"
+#include "string.h"
+#include "create_box.h"
+#include "atom.h"
+#include "force.h"
+#include "domain.h"
+#include "region.h"
+#include "comm.h"
+#include "update.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+void CreateBox::command(int narg, char **arg)
+{
+  if (atom == NULL)
+    error->all("Cannot create_box until atom_style is defined");
+  if (domain->box_exist) 
+    error->all("Cannot create_box after simulation box is defined");
+  if (narg != 2) error->all("Illegal create_box command");
+
+  if (force->dimension == 2 && domain->zperiodic == 0)
+    error->all("Cannot run 2d simulation with nonperiodic Z dimension");
+
+  // find region ID
+
+  int iregion;
+  for (iregion = 0; iregion < domain->nregion; iregion++)
+    if (strcmp(arg[1],domain->regions[iregion]->id) == 0) break;
+  if (iregion == domain->nregion) 
+    error->all("Create_box region ID does not exist");
+
+  if (domain->regions[iregion]->interior == 0)
+    error->all("Create_box region must be of type inside");
+
+  // set global box from region extent
+
+  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 (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);
+  }
+
+  // if molecular, zero out topology info
+
+  if (atom->molecular) {
+    atom->bond_per_atom = 0;
+    atom->angle_per_atom = 0;
+    atom->dihedral_per_atom = 0;
+    atom->improper_per_atom = 0;
+    atom->nbonds = 0;
+    atom->nangles = 0;
+    atom->ndihedrals = 0;
+    atom->nimpropers = 0;
+  }
+
+  // set atom and topology type quantities
+
+  atom->ntypes = atoi(arg[0]);
+  atom->nbondtypes = 0;
+  atom->nangletypes = 0;
+  atom->ndihedraltypes = 0;
+  atom->nimpropertypes = 0;
+
+  // problem setup using info from header
+  // no call to atom->grow since create_atoms or insertion will do that
+
+  update->ntimestep = 0;
+
+  atom->allocate_type_arrays();
+
+  domain->set_initial_box();
+  domain->set_global_box();
+  comm->set_procs();
+  domain->set_local_box();
+}