source: util/src/FindInnerPointsinBB.py.in@ 4ef101

#! @PYTHON@ 
#
# determines all points which are a given distance away from the boundary

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

# check for parameters
if len(sys.argv) < 3:
  wrerr("Usage: "+sys.argv[0]+" <datafile> <distance>\n")
  sys.exit(1)

#Get box boundaries (open parameter file)
input = open(sys.argv[1], "r")
distance = float(sys.argv[2])
CELLLENGTH=distance/4
filetype=sys.argv[1].split(".")
if (filetype[-1]=="data"):
  while 1:
    line=input.readline()       # skip header (starting with #)
    if not re.compile("^#").match(line):
      break
elif (filetype[-1]=="xyz"):
  line=input.readline()
  line=input.readline()

line=input.readline()
atoms=line.split()
max=[float(atoms[1]), float(atoms[2]), float(atoms[3])]
min=[float(atoms[1]), float(atoms[2]), float(atoms[3])]
for line in input:
  atom=line.split()
  for i in range(3):
    if float(atom[i+1]) < min[i]:
      min[i] = float(atom[i+1])
    if float(atom[i+1]) > max[i]:
      max[i] = float(atom[i+1])
#print "Found Box bounds [%f,%f]x[%f,%f]x[%f,%f]." % (min[0],max[0],min[1],max[1],min[2],max[2])
input.close()

# open files
input = open(sys.argv[1], "r")

# parse every atom
n=0
line=input.readline()
line=input.readline()
for line in input:
  # atom=[]
  fields=line.split()
  
  x=float(fields[1])    # shift coordinates by box minimum
  y=float(fields[2])
  z=float(fields[3])
  if (x > (min[0]+distance)) and (x < (max[0]-distance)):
    if (y > (min[1]+distance)) and (y < (max[1]-distance)):
      if (z > (min[2]+distance)) and (z < (max[2]-distance)):
        print "%lg" % (n)
  n=n+1