#!/usr/bin/env python

"""
   Reorder the integer arguments to the commands in a LAMMPS input 
   file if these arguments violate LAMMPS order requirements.
   We have to do this because the moltemplate.sh script will automatically 
   assign these integers in a way which may violate these restrictions
   and the user has little control over this.

   Right now, the only thing this script does is swap the I and J integers in
   "pair_coeff I J ..." commands.  Later changes may be added.

"""

import sys
lines_orig = []
in_stream = sys.stdin
f = None
fname = None
num_lines_ignore = 0

# Lines from files passed as arguments are read and processed silently.

# (Why? Sometimes it's necessary to read the contents of previous input scripts
#  in order to be able to understand a script command which appears later.
#  I'm assuming these files will be processed by lammps in the same order. So I
#  must insure that moltemplate.sh passes them to this program in that order.
#  I'm too lazy to read the "include" commands in input scripts correctly.)
if len(sys.argv) > 1:
    for fname in sys.argv[1:]:
        f = open(fname, 'r')
        in_stream = f
        lines_orig += in_stream.readlines()
        num_lines_ignore += len(lines_orig)
        f.close()

# Lines read from the standard input are read, processed, and printed to stdout
in_stream = sys.stdin
lines_orig += in_stream.readlines()

pair_style_list=[]
swap_occured = False
warn_wildcard = False

i=0
while i < len(lines_orig):
    # Read the next logical line
    # Any lines ending in '&' should be merged with the next line before breaking
    line_orig = ''
    while i < len(lines_orig):
        line_counter = 1 + i - num_lines_ignore
        line_orig += lines_orig[i]
        if ((len(line_orig) < 2) or (line_orig[-2:] != '&\n')):
            break
        i += 1
    line = line_orig.replace('&\n','\n').rstrip('\n')

    comment = ''
    if '#' in line_orig:
        ic = line.find('#')
        line = line_orig[:ic]
        comment = line_orig[ic:] # keep track of comments (put them back later)

    tokens = line.strip().split()
    if ((len(tokens) >= 2) and (tokens[0] == 'pair_style')):
        pair_style_list = tokens[1:]

    if ((len(tokens) >= 3) and (tokens[0] == 'pair_coeff')):

        if ((tokens[1].isdigit() and (tokens[2].isdigit())) and
             (int(tokens[1]) > int(tokens[2]))):

            swap_occured = True
            tmp = tokens[2]
            tokens[2] = tokens[1]
            tokens[1] = tmp

            if i >= num_lines_ignore:

                # polite warning:
                sys.stderr.write('swapped pair_coeff order on line '+str(line_counter))
                #if (fname != None):
                #    sys.stderr.write(' of file \"'+fname+'\"')
                sys.stderr.write('\n')

                # Deal with the "hbond/" pair coeffs.
                #
                # The hbond/dreiding pair style designates one of the two atom types
                # as a donor, and the other as an acceptor (using the 'i','j' flags)
                # If swapped atom types eariler, we also need to swap 'i' with 'j'.
                #
                # If "hbond/dreiding.." pair style is used with "hybrid" or 
                # "hybrid/overlay" then tokens[3] is the name of the pair style
                # and tokens[5] is either 'i' or 'j'.
                if len(pair_style_list) > 0:
                    if ((pair_style_list[0] == 'hybrid') or 
                        (pair_style_list[0] == 'hybrid/overlay')):
                        if ((tokens[5] == 'i') and (tokens[3][0:6]=='hbond/')):
                            tokens[5] = 'j'
                            sys.stderr.write('  (and replaced \"i\" with \"j\")\n')
                        elif ((tokens[5] == 'j') and (tokens[3][0:6]=='hbond/')):
                            tokens[5] = 'i'
                            sys.stderr.write('  (and replaced \"j\" with \"i\")\n')
                    elif (pair_style_list[0][0:6] == 'hbond/'):
                        if (tokens[4] == 'i'):
                            tokens[4] = 'j'
                            sys.stderr.write('  (and replaced \"i\" with \"j\")\n')
                        elif (tokens[4] == 'j'):
                            tokens[4] = 'i'
                            sys.stderr.write('  (and replaced \"j\" with \"i\")\n')

                sys.stdout.write((' '.join(tokens)+comment).replace('\n','&\n')+'\n')

        else:
            if ((('*' in tokens[1]) or ('*' in tokens[2]))
                and
                (not (('*' == tokens[1]) and ('*' == tokens[2])))):
                warn_wildcard = True
            if i >= num_lines_ignore:
                sys.stdout.write(line_orig)
    else:
        if i >= num_lines_ignore:
            sys.stdout.write(line_orig)

    i += 1



if swap_occured:
    sys.stderr.write('\n'
                     '  WARNING: Atom order in some pair_coeff commands was swapped to pacify LAMMPS.\n'
                     '  For some exotic pair_styles such as hbond/dreiding, this is not enough. If you\n'
                     '  use exotic pair_styles, please verify the \"pair_coeff\" commands are correct.\n')

if warn_wildcard:
    sys.stderr.write('\n'
                     '  WARNING: The use of wildcard characters (\"*\") in your \"pair_coeff\"\n'
                     '           commands is not recommended.\n'
                     '           (It is safer to specify each interaction pair manually.\n'
                     '            Check every pair_coeff command.  Make sure that every atom type in\n'
                     '            the first group is <= atom types in the second group.\n'
                     '            Moltemplate does NOT do this when wildcards are used.)\n'
                     '        If you are using a many-body pair style then ignore this warning.\n')

