new USER-MESO package

2017-08-18 17:33:42 -06:00
parent b11fe2eddb
commit f945d4567d
81 changed files with 8358 additions and 66 deletions
--- a/src/USER-MESO/fix_edpd_source.cpp
+++ b/src/USER-MESO/fix_edpd_source.cpp
@ -0,0 +1,120 @@
+/* ----------------------------------------------------------------------
+   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 <stdlib.h>
+#include <string.h>
+#include "fix_edpd_source.h"
+#include "atom.h"
+#include "comm.h"
+#include "update.h"
+#include "modify.h"
+#include "domain.h"
+#include "lattice.h"
+#include "input.h"
+#include "variable.h"
+#include "error.h"
+#include "force.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixEDPDSource::FixEDPDSource(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"edpd/source") != 0 && narg < 4) 
+    error->all(FLERR,"Illegal fix edpd/source command");
+
+  int iarg = 3;
+  
+  if (strcmp(arg[iarg],"sphere") == 0) option = 0;
+  else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
+  else error->all(FLERR,"Illegal fix edpd/source command");
+  iarg++;
+
+  if(option == 0){
+    if (narg != 9 ) error->all(FLERR,"Illegal fix edpd/source command (5 args for sphere)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);
+    radius  = force->numeric(FLERR,arg[iarg++]);
+    value   = force->numeric(FLERR,arg[iarg++]);
+  }
+  else if(option == 1){
+    if (narg != 11 ) error->all(FLERR,"Illegal fix edpd/edpd command (7 args for cuboid)");
+    center[0] = force->numeric(FLERR,arg[iarg++]);
+    center[1] = force->numeric(FLERR,arg[iarg++]);
+    center[2] = force->numeric(FLERR,arg[iarg++]);    
+    dLx = force->numeric(FLERR,arg[iarg++]);
+    dLy = force->numeric(FLERR,arg[iarg++]);
+    dLz = force->numeric(FLERR,arg[iarg++]); 
+    value = force->numeric(FLERR,arg[iarg++]);
+  }
+  else error->all(FLERR,"Illegal fix edpd/source command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixEDPDSource::~FixEDPDSource()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixEDPDSource::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEDPDSource::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEDPDSource::post_force(int vflag)
+{
+  double **x = atom->x;
+  double *edpd_flux = atom->edpd_flux;
+  double *edpd_cv = atom->edpd_cv;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  double drx, dry, drz, rsq;
+  double radius_sq = radius*radius*radius;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      if(option == 0){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        rsq = drx*drx + dry*dry + drz*drz;
+        if(rsq < radius_sq)
+          edpd_flux[i] += value*edpd_cv[i];
+      }
+      else if(option == 1){
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        if(abs(drx) <= 0.5*dLx && abs(dry) <= 0.5*dLy && abs(drz) <= 0.5*dLz)
+          edpd_flux[i] += value*edpd_cv[i];
+      }
+    }
+  }
+}