git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4296 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix_adapt.cpp

+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   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 "stdlib.h"
+#include "fix_adapt.h"
+#include "atom.h"
+#include "force.h"
+#include "pair.h"
+#include "input.h"
+#include "variable.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+enum{PAIR,ATOM};
+enum{DIAMETER};
+
+/* ---------------------------------------------------------------------- */
+
+FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
+{
+  if (narg < 4) error->all("Illegal fix adapt command");
+  nevery = atoi(arg[3]);
+  if (nevery <= 0) error->all("Illegal fix adapt command");
+
+  // count # of adaptations
+
+  nadapt = 0;
+
+  int iarg = 4;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"pair") == 0) {
+      if (iarg+6 > narg) error->all("Illegal fix adapt command");
+      nadapt++;
+      iarg += 6;
+    } else if (strcmp(arg[iarg],"atom") == 0) {
+      if (iarg+3 > narg) error->all("Illegal fix adapt command");
+      nadapt++;
+      iarg += 3;
+    } else error->all("Illegal fix adapt command");
+  }
+
+  // allocate per-adapt vectors
+
+  which = new int[nadapt];
+  pair = new char*[nadapt];
+  param = new char*[nadapt];
+  ilo = new int[nadapt];
+  ihi = new int[nadapt];
+  jlo = new int[nadapt];
+  jhi = new int[nadapt];
+  var = new char*[nadapt];
+  ivar = new int[nadapt];
+  pairptr = new Pair*[nadapt];
+  pairindex = new int[nadapt];
+  awhich = new int[nadapt];
+
+  // parse keywords
+
+  nadapt = 0;
+
+  iarg = 4;
+  while (iarg < narg) {
+    if (strcmp(arg[iarg],"pair") == 0) {
+      if (iarg+6 > narg) error->all("Illegal fix adapt command");
+      which[nadapt] = PAIR;
+      int n = strlen(arg[iarg+1]) + 1;
+      pair[nadapt] = new char[n];
+      strcpy(pair[nadapt],arg[iarg+1]);
+      n = strlen(arg[iarg+2]) + 1;
+      param[nadapt] = new char[n];
+      strcpy(param[nadapt],arg[iarg+2]);
+      force->bounds(arg[iarg+3],atom->ntypes,ilo[nadapt],ihi[nadapt]);
+      force->bounds(arg[iarg+4],atom->ntypes,jlo[nadapt],jhi[nadapt]);
+      n = strlen(arg[iarg+5]) + 1;
+      var[nadapt] = new char[n];
+      strcpy(var[nadapt],arg[iarg+5]);
+      nadapt++;
+      iarg += 6;
+    } else if (strcmp(arg[iarg],"atom") == 0) {
+      if (iarg+3 > narg) error->all("Illegal fix adapt command");
+      which[nadapt] = ATOM;
+      int n = strlen(arg[iarg+1]) + 1;
+      param[nadapt] = new char[n];
+      strcpy(param[nadapt],arg[iarg+1]);
+      n = strlen(arg[iarg+2]) + 1;
+      var[nadapt] = new char[n];
+      strcpy(var[nadapt],arg[iarg+2]);
+      nadapt++;
+      iarg += 3;
+    } else error->all("Illegal fix adapt command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixAdapt::~FixAdapt()
+{
+  for (int i = 0; i < nadapt; i++) {
+    if (which[i] == PAIR) delete [] pair[i];
+    delete [] param[i];
+    delete [] var[i];
+  }
+  delete [] which;
+  delete [] pair;
+  delete [] param;
+  delete [] ilo;
+  delete [] ihi;
+  delete [] jlo;
+  delete [] jhi;
+  delete [] var;
+  delete [] ivar;
+  delete [] pairptr;
+  delete [] pairindex;
+  delete [] awhich;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixAdapt::setmask()
+{
+  int mask = 0;
+  mask |= PRE_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAdapt::init()
+{
+  // error checks
+
+  for (int m = 0; m < nadapt; m++) {
+    if (which[m] == PAIR) {
+      pairptr[m] = force->pair_match(pair[m],1);
+      if (pairptr[m] == NULL) 
+	error->all("Fix adapt pair style does not exist");
+      pairindex[m] = 
+	pairptr[m]->pre_adapt(param[m],ilo[m],ihi[m],jlo[m],jhi[m]);
+      if (pairindex[m] < 0)
+	error->all("Fix adapt pair style is not compatible");
+    } else if (which[m] == ATOM) {
+      if (strcmp(param[m],"diameter") == 0) {
+	awhich[m] = DIAMETER;
+	if (!atom->radius_flag)
+	  error->all("Fix adapt requires atom attribute radius");
+      } else error->all("Invalid fix adapt atom attribute");
+    }
+
+    ivar[m] = input->variable->find(var[m]);
+    if (ivar[m] < 0) error->all("Variable name for fix adapt does not exist");
+    if (!input->variable->equalstyle(ivar[m]))
+      error->all("Variable for fix adapt is not equal style");
+  }
+
+  // set params to values for initial force calculation
+  // needs to happen here in init() instead of setup()
+  // because modify->setup() is called after pre-Verlet forces are computed
+
+  pre_force(0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixAdapt::pre_force(int vflag)
+{
+  for (int m = 0; m < nadapt; m++) {
+    double value = input->variable->compute_equal(ivar[m]);
+
+    if (which[m] == PAIR)
+      pairptr[m]->adapt(pairindex[m],ilo[m],ihi[m],jlo[m],jhi[m],value);
+
+    else if (which[m] == ATOM) {
+      double *radius = atom->radius;
+      int *mask = atom->mask;
+      int nlocal = atom->nlocal;
+
+      if (awhich[m] == DIAMETER) {
+	for (int i = 0; i < nlocal; i++)
+	  if (mask[i] & groupbit)
+	    radius[i] = 0.5*value;
+      }
+    }
+  }
+}

src/fix_adapt.h

+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(adapt,FixAdapt)
+
+#else
+
+#ifndef LMP_FIX_ADAPT_H
+#define LMP_FIX_ADAPT_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixAdapt : public Fix {
+ public:
+  FixAdapt(class LAMMPS *, int, char **);
+  ~FixAdapt();
+  int setmask();
+  void init();
+  void pre_force(int);
+
+ private:
+  int nadapt;
+  int *which;
+  char **pair,**param,**var;
+  int *ilo,*ihi,*jlo,*jhi;
+
+  int *ivar;
+  class Pair **pairptr;
+  int *pairindex;
+  int *awhich;
+};
+
+}
+
+#endif
+#endif