root / tools / ASE2ase.py
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| 1 | 1 | tkerber | #!/usr/bin/env python
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|---|---|---|---|
| 2 | 1 | tkerber | import sys |
| 3 | 1 | tkerber | |
| 4 | 1 | tkerber | def convert(filename): |
| 5 | 1 | tkerber | lines = open(filename).readlines()
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| 6 | 1 | tkerber | t1 = ''.join(lines)
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| 7 | 1 | tkerber | |
| 8 | 1 | tkerber | first = True
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| 9 | 1 | tkerber | for i in range(len(lines)): |
| 10 | 1 | tkerber | line = lines[i] |
| 11 | 1 | tkerber | if line.startswith('from ASE'): |
| 12 | 1 | tkerber | if first:
|
| 13 | 1 | tkerber | lines[i] = 'from ase.all import *\n'
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| 14 | 1 | tkerber | first = False
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| 15 | 1 | tkerber | else:
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| 16 | 1 | tkerber | lines[i] = ''
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| 17 | 1 | tkerber | |
| 18 | 1 | tkerber | t = ''.join(lines)
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| 19 | 1 | tkerber | |
| 20 | 1 | tkerber | for old, new in [('GetCartesianPositions', 'get_positions'), |
| 21 | 1 | tkerber | ('SetCartesianPositions', 'set_positions'), |
| 22 | 1 | tkerber | ('GetPotentialEnergy', 'get_potential_energy'), |
| 23 | 1 | tkerber | ('SetCalculator', 'set_calculator'), |
| 24 | 1 | tkerber | ('GetScaledPositions', 'get_scaled_positions'), |
| 25 | 1 | tkerber | ('SetScaledPositions', 'set_scaled_positions'), |
| 26 | 1 | tkerber | ('SetUnitCell', 'set_cell'), |
| 27 | 1 | tkerber | ('GetUnitCell', 'get_cell'), |
| 28 | 1 | tkerber | ('GetBoundaryConditions', 'get_pbc'), |
| 29 | 1 | tkerber | ('GetCartesianForces', 'get_forces'), |
| 30 | 1 | tkerber | ('GetCartesianVelocities', 'get_velocities'), |
| 31 | 1 | tkerber | ('SetCartesianVelocities', 'set_velocities'), |
| 32 | 1 | tkerber | ('GetCartesianMomenta', 'get_momenta'), |
| 33 | 1 | tkerber | ('SetCartesianMomenta', 'set_momenta'), |
| 34 | 1 | tkerber | ('ListOfAtoms', 'Atoms'), |
| 35 | 1 | tkerber | ('periodic', 'pbc'), |
| 36 | 1 | tkerber | ('pbcity', 'periodicity'), |
| 37 | 1 | tkerber | ('.Converge(', '.run('), |
| 38 | 1 | tkerber | ('Repeat', 'repeat'), |
| 39 | 1 | tkerber | ('Numeric', 'numpy'), |
| 40 | 1 | tkerber | ('numpyal', 'Numerical'), |
| 41 | 1 | tkerber | ('GetAtomicNumber()', 'number'), |
| 42 | 1 | tkerber | ('GetChemicalSymbol()', 'symbol'), |
| 43 | 1 | tkerber | ('GetCartesianPosition()', 'position'), |
| 44 | 1 | tkerber | ('GetTag()', 'tag'), |
| 45 | 1 | tkerber | ('GetCharge()', 'charge'), |
| 46 | 1 | tkerber | ('GetMass()', 'mass'), |
| 47 | 1 | tkerber | ('GetCartesianMomentum()', 'momentum'), |
| 48 | 1 | tkerber | ('GetMagneticMoment()', 'magmom'), |
| 49 | 1 | tkerber | ]: |
| 50 | 1 | tkerber | t = t.replace(old, new) |
| 51 | 1 | tkerber | |
| 52 | 1 | tkerber | t2 = ''
|
| 53 | 1 | tkerber | while 1: |
| 54 | 1 | tkerber | i = t.find('.')
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| 55 | 1 | tkerber | i2 = t.find('def ')
|
| 56 | 1 | tkerber | if 0 <= i < i2: |
| 57 | 1 | tkerber | n = 1
|
| 58 | 1 | tkerber | elif i2 != -1: |
| 59 | 1 | tkerber | n = 4
|
| 60 | 1 | tkerber | i = i2 |
| 61 | 1 | tkerber | else:
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| 62 | 1 | tkerber | break
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| 63 | 1 | tkerber | t2 += t[:i + n] |
| 64 | 1 | tkerber | t = t[i + n:] |
| 65 | 1 | tkerber | if t[0].isupper() and t[1].islower(): |
| 66 | 1 | tkerber | j = t.find('(')
|
| 67 | 1 | tkerber | if j != -1 and t[2: j].isalpha(): |
| 68 | 1 | tkerber | for k in range(j): |
| 69 | 1 | tkerber | if t[k].isupper() and k > 0: |
| 70 | 1 | tkerber | t2 += '_'
|
| 71 | 1 | tkerber | t2 += t[k].lower() |
| 72 | 1 | tkerber | t = t[j:] |
| 73 | 1 | tkerber | |
| 74 | 1 | tkerber | t2 += t |
| 75 | 1 | tkerber | |
| 76 | 1 | tkerber | if t2 != t1:
|
| 77 | 1 | tkerber | print filename, len(t1) - len(t2) |
| 78 | 1 | tkerber | open(filename + '.bak', 'w').write(t1) |
| 79 | 1 | tkerber | open(filename, 'w').write(t2) |
| 80 | 1 | tkerber | |
| 81 | 1 | tkerber | for filename in sys.argv[1:]: |
| 82 | 1 | tkerber | convert(filename) |