From d00eaef070f6d8500831f5893ec2de6dfa5041b9 Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Fri, 13 Jul 2018 23:05:44 -0400
Subject: [PATCH] Allow 'set' command to change atom velocities
---
python/lammps.py | 11 +++++++++++
src/set.cpp | 26 +++++++++++++++++++++++++-
2 files changed, 36 insertions(+), 1 deletion(-)
diff --git a/python/lammps.py b/python/lammps.py
index e7d703e12a..2f4ffb642e 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -708,6 +708,12 @@ class Atom(object):
self.lmp.eval("vy[%d]" % self.index),
self.lmp.eval("vz[%d]" % self.index))
+ @velocity.setter
+ def velocity(self, value):
+ self.lmp.set("atom", self.index, "vx", value[0])
+ self.lmp.set("atom", self.index, "vy", value[1])
+ self.lmp.set("atom", self.index, "vz", value[2])
+
@property
def force(self):
return (self.lmp.eval("fx[%d]" % self.index),
@@ -738,6 +744,11 @@ class Atom2D(Atom):
return (self.lmp.eval("vx[%d]" % self.index),
self.lmp.eval("vy[%d]" % self.index))
+ @velocity.setter
+ def velocity(self, value):
+ self.lmp.set("atom", self.index, "vx", value[0])
+ self.lmp.set("atom", self.index, "vy", value[1])
+
@property
def force(self):
return (self.lmp.eval("fx[%d]" % self.index),
diff --git a/src/set.cpp b/src/set.cpp
index 0294f93e5d..7eca4e9a9c 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -48,7 +48,7 @@ enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
THETA,THETA_RANDOM,ANGMOM,OMEGA,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
- SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME};
+ SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME,VX,VY,VZ};
#define BIG INT_MAX
@@ -141,6 +141,27 @@ void Set::command(int narg, char **arg)
set(Z);
iarg += 2;
+ } else if (strcmp(arg[iarg],"vx") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VX);
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"vy") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VY);
+ iarg += 2;
+
+ } else if (strcmp(arg[iarg],"vz") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
+ if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
+ else dvalue = force->numeric(FLERR,arg[iarg+1]);
+ set(VZ);
+ iarg += 2;
+
} else if (strcmp(arg[iarg],"charge") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
@@ -732,6 +753,9 @@ void Set::set(int keyword)
else if (keyword == X) atom->x[i][0] = dvalue;
else if (keyword == Y) atom->x[i][1] = dvalue;
else if (keyword == Z) atom->x[i][2] = dvalue;
+ else if (keyword == VX) atom->v[i][0] = dvalue;
+ else if (keyword == VY) atom->v[i][1] = dvalue;
+ else if (keyword == VZ) atom->v[i][2] = dvalue;
else if (keyword == CHARGE) atom->q[i] = dvalue;
else if (keyword == MASS) {
if (dvalue <= 0.0) error->one(FLERR,"Invalid mass in set command");
--
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