From 33a87a470a2bdd9791c742be20810b7193e4db3b Mon Sep 17 00:00:00 2001
From: Richard Berger <richard.berger@temple.edu>
Date: Tue, 9 Aug 2016 04:11:05 -0400
Subject: [PATCH] Return 2D vectors in 2D cases
---
python/lammps.py | 23 +++++++++++++++++++++++
1 file changed, 23 insertions(+)
diff --git a/python/lammps.py b/python/lammps.py
index 9f7e02e8e4..285596caa6 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -348,8 +348,11 @@ class AtomList(object):
def __init__(self, lammps_wrapper_instance):
self.lmp = lammps_wrapper_instance
self.natoms = self.lmp.system.natoms
+ self.dimensions = self.lmp.system.dimensions
def __getitem__(self, index):
+ if self.dimensions == 2:
+ return Atom2D(self.lmp, index + 1)
return Atom(self.lmp, index + 1)
@@ -397,6 +400,26 @@ class Atom(object):
return self.lmp.eval("q[%d]" % self.index)
+class Atom2D(Atom):
+ def __init__(self, lammps_wrapper_instance, index):
+ super(Atom2D, self).__init__(lammps_wrapper_instance, index)
+
+ @property
+ def position(self):
+ return (self.lmp.eval("x[%d]" % self.index),
+ self.lmp.eval("y[%d]" % self.index))
+
+ @property
+ def velocity(self):
+ return (self.lmp.eval("vx[%d]" % self.index),
+ self.lmp.eval("vy[%d]" % self.index))
+
+ @property
+ def force(self):
+ return (self.lmp.eval("fx[%d]" % self.index),
+ self.lmp.eval("fy[%d]" % self.index))
+
+
class PyLammps(object):
"""
More Python-like wrapper for LAMMPS (e.g., for iPython)
--
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