bauer/lj_monte_carlo
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move trj

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danijoo
2017-01-30 09:40:59 +01:00
parent 8b7d2ec1a2
commit af264ddef5
1 changed files with 6 additions and 4 deletions
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10
trjconv.py
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@@ -19,11 +19,10 @@ for i, val in enumerate(sys.argv):
inp = sys.argv[i+1] inp = sys.argv[i+1]
if val == "-o": if val == "-o":
out = sys.argv[i+1] out = sys.argv[i+1]
if val == "-s": if val == "-s" or val == "--skip":
skip = int(sys.argv[i+1]) skip = int(sys.argv[i+1])
if val == "-m": if val == "-m" or val == "--move":
move = float(sys.argv[i+1]) move = float(sys.argv[i+1])
max_z = float(sys.argv[i+2])
print "Extracting every %s step from %s" % (step_size, sys.argv[1]) print "Extracting every %s step from %s" % (step_size, sys.argv[1])
@@ -34,19 +33,22 @@ outfile = open(out, "w")
if skip != -1: if skip != -1:
print "Skipping %s frames" % skip print "Skipping %s frames" % skip
max_z = 0
with open(inp, "r") as infile: with open(inp, "r") as infile:
for line in infile: for line in infile:
# get num particles from first line # get num particles from first line
if not line.startswith("atom") and num_particles == 0: if not line.startswith("atom") and num_particles == 0:
num_particles = int(line.split()[0]) num_particles = int(line.split()[0])
max_z = float(line.split()[5])
print "Particles: %s" % num_particles print "Particles: %s" % num_particles
print "" print ""
if not line.startswith("atom"): if not line.startswith("atom"):
step_counter += 1 step_counter += 1
if step_counter > skip and step_counter == 0 or (step_counter % step_size) == 0: if step_counter > skip and (step_counter == 0 or (step_counter % step_size) == 0):
if move > 0 and line.startswith("atom"): if move > 0 and line.startswith("atom"):
split = line.split() split = line.split()
split[3] = float(split[3]) + move split[3] = float(split[3]) + move