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

src/minimize.cpp

@@ -0,0 +1,47 @@
+/* ----------------------------------------------------------------------
+   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 "minimize.h"
+#include "system.h"
+#include "domain.h"
+#include "update.h"
+#include "min.h"
+#include "finish.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+void Minimize::command(int narg, char **arg)
+{
+  if (narg != 3) error->all("Illegal minimize command");
+
+  if (domain->box_exist == 0)
+    error->all("Minimize command before simulation box is defined");
+
+  update->tolerance = atof(arg[0]);
+  update->nsteps = atoi(arg[1]);
+  update->max_eval = atoi(arg[2]);
+
+  update->beginstep = update->firststep = update->ntimestep;
+  update->endstep = update->laststep = update->firststep + update->nsteps;
+
+  update->whichflag = 1;
+
+  sys->init();
+  update->minimize->run();
+
+  Finish finish;
+  finish.end(1);
+  update->whichflag = -1;
+}