Révision 0dfa15ff modules/dos_input.py
| b/modules/dos_input.py | ||
|---|---|---|
| 503 | 503 |
return screen_rmsd |
| 504 | 504 |
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| 505 | 505 |
|
| 506 |
def get_coll_bottom_z():
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|
| 507 |
err_msg = num_error % ('collision_bottom_z', 'decimal number')
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| 508 |
coll_bottom_z = dos_inp.get('Screening', 'collision_bottom_z',
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| 509 |
fallback="False")
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|
| 510 |
if coll_bottom_z.lower() in turn_false_answers:
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| 511 |
coll_bottom_z = False
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| 506 |
def get_coll_bottom(): |
|
| 507 |
err_msg = num_error % ('collision_bottom', 'decimal number')
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| 508 |
coll_bottom = dos_inp.get('Screening', 'collision_bottom',
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| 509 |
fallback="False") |
|
| 510 |
if coll_bottom.lower() in turn_false_answers: |
|
| 511 |
coll_bottom = False |
|
| 512 | 512 |
else: |
| 513 |
coll_bottom_z = try_command(float, [(ValueError, err_msg)], |
|
| 514 |
coll_bottom_z) |
|
| 513 |
coll_bottom = try_command(float, [(ValueError, err_msg)], coll_bottom) |
|
| 515 | 514 |
|
| 516 |
return coll_bottom_z
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| 515 |
return coll_bottom |
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| 517 | 516 |
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| 518 | 517 |
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| 519 | 518 |
def get_refine_inp_file(): |
| ... | ... | |
| 647 | 646 |
return_vars['sample_points_per_angle'] = get_pts_per_angle() |
| 648 | 647 |
return_vars['collision_threshold'] = get_coll_thrsld() |
| 649 | 648 |
# return_vars['screen_rmsd'] = get_screen_rmsd() |
| 650 |
return_vars['collision_bottom_z'] = get_coll_bottom_z()
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|
| 649 |
return_vars['collision_bottom'] = get_coll_bottom()
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| 651 | 650 |
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| 652 | 651 |
# Refinement |
| 653 | 652 |
if refinement: |
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