analyzecoord, New Version by Paul Davis

analyzecoord-new.py

#!/usr/bin/env python2

import re
import sys


SHOW = """
    Siloxane SiO4 Si3O SiO3
    SiO2 SiO1 NBO FreeOH
    H2O H3O SiOH SiOH2 Si2OH
""".split()


def printargs(counts, isave):
    sys.stdout.write("%-8s" % isave)
    for s in SHOW:
        print "%8d" % counts[s],
        counts[s] = 0
    sys.stdout.write("\n")


def main():
    sys.stdout.write("%-8s" % "ird")
    counts = {};
    for s in SHOW:
        counts[s] = 0
        sys.stdout.write("%8s" % s)
    sys.stdout.write("\n")

    isave = 0;
    current = 0;

    RE_LINE = re.compile(r"""
        ^
        (\d+)
        \s+
        ([\d\w]+)
        \s+
        \d+
        \s+
        [\w\.]+
        \s+
        [\w\.]+
        \s+
        [\w\.]+
        \s*
        $
    """, re.VERBOSE)

    with open("coord.out") as handle:
        for line in handle:
            line = line.lstrip(" \t\r")
            match = RE_LINE.match(line)
            if not match:
                continue

            specie = match.group(2)
            icur = int(match.group(1))

            if current == 0:
                current = icur
                isave = current
            elif current != icur:
                printargs(counts, isave)
                current = icur
                isave += 1

            if specie in SHOW:
                counts[specie] += 1;

    printargs(counts, isave)


if __name__ == '__main__':
    main()