Chimie Théorique » QMX

#!/usr/bin/env python

import sys

def convert(filename):

    lines = open(filename).readlines()

    t1 = ''.join(lines)

    first = True

    for i in range(len(lines)):

        line = lines[i]

        if line.startswith('from ASE'):

            if first:

                lines[i] = 'from ase.all import *\n'

                first = False

            else:

                lines[i] = ''

    t = ''.join(lines)

    for old, new in [('GetCartesianPositions', 'get_positions'),

                     ('SetCartesianPositions', 'set_positions'),

                     ('GetPotentialEnergy', 'get_potential_energy'),

                     ('SetCalculator', 'set_calculator'),

                     ('GetScaledPositions', 'get_scaled_positions'),

                     ('SetScaledPositions', 'set_scaled_positions'),

                     ('SetUnitCell', 'set_cell'),

                     ('GetUnitCell', 'get_cell'),

                     ('GetBoundaryConditions', 'get_pbc'),

                     ('GetCartesianForces', 'get_forces'),

                     ('GetCartesianVelocities', 'get_velocities'),

                     ('SetCartesianVelocities', 'set_velocities'),

                     ('GetCartesianMomenta', 'get_momenta'),

                     ('SetCartesianMomenta', 'set_momenta'),

                     ('ListOfAtoms', 'Atoms'),

                     ('periodic', 'pbc'),

                     ('pbcity', 'periodicity'),

                     ('.Converge(', '.run('),

                     ('Repeat', 'repeat'),

                     ('Numeric', 'numpy'),

                     ('numpyal', 'Numerical'),

                     ('GetAtomicNumber()', 'number'),

                     ('GetChemicalSymbol()', 'symbol'),

                     ('GetCartesianPosition()', 'position'),

                     ('GetTag()', 'tag'),

                     ('GetCharge()', 'charge'),

                     ('GetMass()', 'mass'),

                     ('GetCartesianMomentum()', 'momentum'),

                     ('GetMagneticMoment()', 'magmom'),

                     ]:

        t = t.replace(old, new)

    t2 = ''

    while 1:

        i = t.find('.')

        i2 = t.find('def ')

        if 0 <= i < i2:

            n = 1

        elif i2 != -1:

            n = 4

            i = i2

        else:

            break

        t2 += t[:i + n]

        t = t[i + n:]

        if t[0].isupper() and t[1].islower():

            j = t.find('(')

            if j != -1 and t[2: j].isalpha():

                for k in range(j):

                    if t[k].isupper() and k > 0:

                        t2 += '_'

                    t2 += t[k].lower()

                t = t[j:]

    t2 += t

    if t2 != t1:

        print filename, len(t1) - len(t2)

        open(filename + '.bak', 'w').write(t1)

        open(filename, 'w').write(t2)

for filename in sys.argv[1:]:

    convert(filename)