diff --git a/trjconv.py b/trjconv.py index 90a874e..f0f6cd3 100644 --- a/trjconv.py +++ b/trjconv.py @@ -19,11 +19,10 @@ for i, val in enumerate(sys.argv): inp = sys.argv[i+1] if val == "-o": out = sys.argv[i+1] - if val == "-s": + if val == "-s" or val == "--skip": skip = int(sys.argv[i+1]) - if val == "-m": + if val == "-m" or val == "--move": 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]) @@ -34,19 +33,22 @@ outfile = open(out, "w") if skip != -1: print "Skipping %s frames" % skip + +max_z = 0 with open(inp, "r") as infile: for line in infile: # get num particles from first line if not line.startswith("atom") and num_particles == 0: num_particles = int(line.split()[0]) + max_z = float(line.split()[5]) print "Particles: %s" % num_particles print "" if not line.startswith("atom"): 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"): split = line.split() split[3] = float(split[3]) + move