source: util/src/GetIDsOfBorderAtoms.py.in@ 59b70a

#!@PYTHON@
#
# Cuts a specific block from a given PDB file

import sys, string, re, math
wrerr = sys.stderr.write
wrout = sys.stdout.write

# check for parameters
if len(sys.argv) < 5:
  wrerr("Usage: "+sys.argv[0]+" <datafile> <offset to x=3> <offset to ID> <border_epsilon>\n")
  sys.exit(1)

input = open(sys.argv[1], "r")
output = open(sys.argv[1]+".exttypes", "w")
offset=int(sys.argv[2])
offsetID=int(sys.argv[3])
border_epsilon=float(sys.argv[4])

# get box bounds
min=[ 1000., 1000., 1000.]
max=[ 0., 0., 0.]
for line in input:
  if "END" in line:
    break
  entries=line.split()
  for n in range(3):
    if max[n] < float(entries[offset+n]):
      max[n] = float(entries[offset+n])
    if min[n] > float(entries[offset+n]):
      min[n] = float(entries[offset+n])
  
input.seek(0)

for line in input:
  if "END" in line:
    break
  entries=line.split()
  i=0
  for n in range(3):
    if (((float(entries[offset+n]) - min[n]) < border_epsilon) or ((-float(entries[offset+n]) + max[n]) < border_epsilon)):
      i+=1
  if i>0:
    output.write("%d\t1\n" % (int(entries[offsetID])))

input.close()
output.close()