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/update.cpp
+++ b/src/update.cpp
@ -0,0 +1,188 @@
+/* ----------------------------------------------------------------------
+   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 "string.h"
+#include "update.h"
+#include "neighbor.h"
+#include "force.h"
+#include "output.h"
+#include "memory.h"
+#include "error.h"
+
+#define IntegrateInclude
+#define MinimizeInclude
+#include "style.h"
+#undef IntegrateInclude
+#undef MinimizeInclude
+
+/* ---------------------------------------------------------------------- */
+
+Update::Update()
+{
+  int n;
+  char *str;
+
+  whichflag = -1;
+  ntimestep = 0;
+  first_update = 0;
+
+  maxpair = 0;
+  f_pair = NULL;
+
+  unit_style = NULL;
+  set_units("lj");
+
+  str = "verlet";
+  n = strlen(str) + 1;
+  integrate_style = new char[n];
+  strcpy(integrate_style,str);
+  integrate = new Verlet(0,NULL);
+
+  str = "cg";
+  n = strlen(str) + 1;
+  minimize_style = new char[n];
+  strcpy(minimize_style,str);
+  minimize = new MinCG();
+}
+
+/* ---------------------------------------------------------------------- */
+
+Update::~Update()
+{
+  memory->destroy_2d_double_array(f_pair);
+
+  delete [] unit_style;
+
+  delete [] integrate_style;
+  delete integrate;
+
+  delete [] minimize_style;
+  delete minimize;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Update::init()
+{
+  // init the appropriate integrate or minimize class
+  // if neither (e.g. from write_restart) then just return
+
+  if (whichflag == -1) return;
+  else if (whichflag == 0) integrate->init();
+  else if (whichflag == 1) minimize->init();
+
+  // only set first_update if a run or minimize is being performed
+
+  first_update = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Update::set_units(char *style)
+{
+  if (strcmp(style,"lj") == 0) {
+    force->boltz = 1.0;
+    force->mvv2e = 1.0;
+    force->ftm2v = 1.0;
+    force->nktv2p = 1.0;
+    force->qqr2e = 1.0;
+    force->qe2f = 1.0;
+    dt = 0.005;
+    neighbor->skin = 0.3;
+
+  } else if (strcmp(style,"real") == 0) {
+    force->boltz = 0.001987191;
+    force->mvv2e = 48.88821 * 48.88821;
+    force->ftm2v = 1.0 / 48.88821 / 48.88821;
+    force->nktv2p = 68589.796;
+    force->qqr2e = 332.0636;
+    force->qe2f = 23.0602;
+    dt = 1.0;
+    neighbor->skin = 2.0;
+
+  } else if (strcmp(style,"metal") == 0) {
+    force->boltz = 8.617e-5;
+    force->mvv2e = 1.0365e-4;
+    force->ftm2v = 1 / 1.0365e-4;
+    force->nktv2p = 1.602e6;
+    force->qqr2e = 14.40659;
+    force->qe2f = 1.0;
+    dt = 0.001;
+    neighbor->skin = 2.0;
+  } else error->all("Illegal units command");
+
+  delete [] unit_style;
+  int n = strlen(style) + 1;
+  unit_style = new char[n];
+  strcpy(unit_style,style);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Update::create_integrate(int narg, char **arg)
+{
+  if (narg < 1) error->all("Illegal run_style command");
+
+  delete [] integrate_style;
+  delete integrate;
+
+  if (0) return;      // dummy line to enable else-if macro expansion
+
+#define IntegrateClass
+#define IntegrateStyle(key,Class) \
+  else if (strcmp(arg[0],#key) == 0) integrate = new Class(narg-1,&arg[1]);
+#include "style.h"
+#undef IntegrateClass
+
+  else error->all("Illegal run_style command");
+
+  int n = strlen(arg[0]) + 1;
+  integrate_style = new char[n];
+  strcpy(integrate_style,arg[0]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void Update::create_minimize(int narg, char **arg)
+{
+  if (narg != 1) error->all("Illegal min_style command");
+
+  delete [] minimize_style;
+  delete minimize;
+
+  if (0) return;      // dummy line to enable else-if macro expansion
+
+#define MinimizeClass
+#define MinimizeStyle(key,Class) \
+  else if (strcmp(arg[0],#key) == 0) minimize = new Class();
+#include "style.h"
+#undef MinimizeClass
+
+  else error->all("Illegal min_style command");
+
+  int n = strlen(arg[0]) + 1;
+  minimize_style = new char[n];
+  strcpy(minimize_style,arg[0]);
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of update and integrate/minimize
+------------------------------------------------------------------------- */
+
+int Update::memory_usage()
+{
+  int bytes = maxpair*3 * sizeof(double);
+  if (whichflag == 0) bytes += integrate->memory_usage();
+  else if (whichflag == 1) bytes += minimize->memory_usage();
+  return bytes;
+}