Commit 845b516c authored by cmaffeo2's avatar cmaffeo2
Browse files

Moved null.dx into 'potentials' directory

parent 00443f9d
......@@ -733,7 +733,7 @@ class ArbdModel(PdbModel):
def writeArbdFiles(self, prefix, numSteps=100000000, outputPeriod=10000):
## TODO: save and reference directories and prefixes using member data
d = "potentials"
d = self.potential_directory = "potentials"
if not os.path.exists(d):
os.makedirs(d)
self._bond_filename = "%s/%s.bonds.txt" % (d, prefix)
......@@ -834,7 +834,7 @@ diffusion {diffusivity}
fh.write("gridFileScale {}\n".format(gridFileScale))
else:
fh.write("gridFile null.dx\n")
fh.write("gridFile {}/null.dx\n".format(self.potential_directory))
## Write coordinates and interactions
fh.write("""
......@@ -876,7 +876,8 @@ tabulatedPotential 1
write_null_dx = False
for pt,num in self.getParticleTypesAndCounts():
if "grid" not in pt.__dict__:
with open("null.dx",'w') as fh:
gridfile = "{}/null.dx".format(self.potential_directory)
with open(gridfile, 'w') as fh:
fh.write("""object 1 class gridpositions counts 2 2 2
origin {originX} {originY} {originZ}
delta {dimX} 0.000000 0.000000
......
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