Prepare python/move unittest

unittest/force-styles/tests/py_nve.py

@@ -0,0 +1,75 @@
+from __future__ import print_function
+from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE
+
+class LAMMPSFix(object):
+    def __init__(self, ptr, group_name="all"):
+        self.lmp = lammps(ptr=ptr)
+        self.group_name = group_name
+
+class LAMMPSFixMove(LAMMPSFix):
+    def __init__(self, ptr, group_name="all"):
+        super(LAMMPSFixMove, self).__init__(ptr, group_name)
+
+    def init(self):
+        pass
+
+    def initial_integrate(self, vflag):
+        pass
+
+    def final_integrate(self):
+        pass
+
+    def initial_integrate_respa(self, vflag, ilevel, iloop):
+        pass
+
+    def final_integrate_respa(self, ilevel, iloop):
+        pass
+
+    def reset_dt(self):
+        pass
+
+
+class NVE(LAMMPSFixMove):
+    """ Python implementation of fix/nve """
+    def __init__(self, ptr, group_name="all"):
+        super(NVE, self).__init__(ptr)
+        assert(self.group_name == "all")
+
+    def init(self):
+        dt = self.lmp.extract_global("dt")
+        ftm2v = self.lmp.extract_global("ftm2v")
+        self.ntypes = self.lmp.extract_global("ntypes")
+        self.dtv = dt
+        self.dtf = 0.5 * dt * ftm2v
+
+    def initial_integrate(self, vflag):
+        nlocal = self.lmp.extract_global("nlocal")
+        mass = self.lmp.extract_atom("mass")
+        atype = self.lmp.extract_atom("type")
+        x = self.lmp.extract_atom("x")
+        v = self.lmp.extract_atom("v")
+        f = self.lmp.extract_atom("f")
+
+        for i in range(nlocal):
+            dtfm = self.dtf / mass[int(atype[i])]
+            v[i][0] += dtfm * f[i][0]
+            v[i][1] += dtfm * f[i][1]
+            v[i][2] += dtfm * f[i][2]
+            x[i][0] += self.dtv * v[i][0]
+            x[i][1] += self.dtv * v[i][1]
+            x[i][2] += self.dtv * v[i][2]
+
+    def final_integrate(self):
+        nlocal = self.lmp.extract_global("nlocal")
+        mass = self.lmp.extract_atom("mass")
+        atype = self.lmp.extract_atom("type")
+        v = self.lmp.extract_atom("v")
+        f = self.lmp.extract_atom("f")
+
+        for i in range(nlocal):
+            dtfm = self.dtf / mass[int(atype[i])]
+            v[i][0] += dtfm * f[i][0]
+            v[i][1] += dtfm * f[i][1]
+            v[i][2] += dtfm * f[i][2]
+
+