rename USER-MESODPD and USER-SDPD to DPD-MESO and DPD-SMOOTH

2021-06-29 19:45:38 -04:00
parent 8e185a1a12
commit 2d4bb8f38c
58 changed files with 44 additions and 44 deletions
--- a/src/DPD-MESO/fix_tdpd_source.cpp
+++ b/src/DPD-MESO/fix_tdpd_source.cpp
@ -0,0 +1,115 @@
+// clang-format off
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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 "fix_tdpd_source.h"
+
+#include "atom.h"
+#include "error.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixTDPDSource::FixTDPDSource(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"tdpd/source") != 0 && narg < 4)
+    error->all(FLERR,"Illegal fix tdpd/source command");
+
+  int iarg = 3;
+  cc_index = utils::inumeric(FLERR,arg[iarg++],false,lmp);
+
+  if (strcmp(arg[iarg],"sphere") == 0) option = 0;
+  else if (strcmp(arg[iarg],"cuboid") == 0) option = 1;
+  else error->all(FLERR,"Illegal fix tdpd/source command");
+  iarg++;
+
+  if (option == 0) {
+    if (narg != 10 ) error->all(FLERR,"Illegal fix tdpd/source command (5 args for sphere)");
+    center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    radius  = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    value   = utils::numeric(FLERR,arg[iarg++],false,lmp);
+  }
+  else if (option == 1) {
+    if (narg != 12 ) error->all(FLERR,"Illegal fix tdpd/edpd command (7 args for cuboid)");
+    center[0] = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    center[1] = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    center[2] = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    dLx = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    dLy = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    dLz = utils::numeric(FLERR,arg[iarg++],false,lmp);
+    value = utils::numeric(FLERR,arg[iarg++],false,lmp);
+  }
+  else error->all(FLERR,"Illegal fix tdpd/source command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixTDPDSource::~FixTDPDSource()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixTDPDSource::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTDPDSource::init()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixTDPDSource::post_force(int /*vflag*/)
+{
+  double **x = atom->x;
+  double **cc_flux = atom->cc_flux;
+  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)
+          cc_flux[i][cc_index-1] += value;
+      }
+      else if (option == 1) {
+        drx = x[i][0] - center[0];
+        dry = x[i][1] - center[1];
+        drz = x[i][2] - center[2];
+        if (fabs(drx) <= 0.5*dLx && fabs(dry) <= 0.5*dLy && fabs(drz) <= 0.5*dLz)
+          cc_flux[i][cc_index-1] += value;
+      }
+    }
+  }
+}