#!/bin/python """ Script to shrink tajectories by removing frames """ from os import sys num_particles = 0 step_size = 1 inp = "trajectory.xyz" out = "trjconv.xyz" for i, val in enumerate(sys.argv): if val == "-dt": step_size = int(sys.argv[i+1]) if val == "-f": inp = sys.argv[i+1] if val == "-o": out = sys.argv[i+1] print "Extracting every %s step from %s" % (step_size, sys.argv[1]) step_counter = 0 in_step = False outfile = open(out, "w") 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]) print "Particles: %s" % num_particles print "" if not line.startswith("atom"): step_counter += 1 if step_counter == 0 or (step_counter % step_size) == 0: outfile.write(line) if step_counter % 100 == 0: print(step_counter) sys.stdout.write("\033[F") outfile.close()