Révision 0dfa15ff
| b/examples/dockonsurf.inp | ||
|---|---|---|
| 28 | 28 |
try_disso = True |
| 29 | 29 |
sample_points_per_angle = 4 |
| 30 | 30 |
collision_threshold = 0.9 |
| 31 |
collision_bottom_z = 5.2
|
|
| 31 |
collision_bottom = 5.2 |
|
| 32 | 32 |
|
| 33 | 33 |
[Refinement] |
| 34 | 34 |
refine_inp_file = tests/refine.inp # run_type-dependent |
| b/modules/dos_input.py | ||
|---|---|---|
| 503 | 503 |
return screen_rmsd |
| 504 | 504 |
|
| 505 | 505 |
|
| 506 |
def get_coll_bottom_z():
|
|
| 507 |
err_msg = num_error % ('collision_bottom_z', 'decimal number')
|
|
| 508 |
coll_bottom_z = dos_inp.get('Screening', 'collision_bottom_z',
|
|
| 509 |
fallback="False")
|
|
| 510 |
if coll_bottom_z.lower() in turn_false_answers:
|
|
| 511 |
coll_bottom_z = False
|
|
| 506 |
def get_coll_bottom(): |
|
| 507 |
err_msg = num_error % ('collision_bottom', 'decimal number')
|
|
| 508 |
coll_bottom = dos_inp.get('Screening', 'collision_bottom',
|
|
| 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
|
|
| 515 |
return coll_bottom |
|
| 517 | 516 |
|
| 518 | 517 |
|
| 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()
|
|
| 649 |
return_vars['collision_bottom'] = get_coll_bottom()
|
|
| 651 | 650 |
|
| 652 | 651 |
# Refinement |
| 653 | 652 |
if refinement: |
| b/tests/good.inp | ||
|---|---|---|
| 28 | 28 |
try_disso = True |
| 29 | 29 |
sample_points_per_angle = 4 |
| 30 | 30 |
collision_threshold = 0.9 |
| 31 |
collision_bottom_z = 5.2
|
|
| 31 |
collision_bottom = 5.2 |
|
| 32 | 32 |
|
| 33 | 33 |
[Refinement] |
| 34 | 34 |
refine_inp_file = refine.inp # run_type-dependent |
| b/tests/test_dos_input.py | ||
|---|---|---|
| 58 | 58 |
'try_disso': True, |
| 59 | 59 |
'sample_points_per_angle': 4, |
| 60 | 60 |
'collision_threshold': 0.9, |
| 61 |
'collision_bottom_z': 5.2,
|
|
| 61 |
'collision_bottom': 5.2, |
|
| 62 | 62 |
'refine_inp_file': 'refine.inp', |
| 63 | 63 |
'energy_cutoff': 1.0 |
| 64 | 64 |
} |
| ... | ... | |
| 132 | 132 |
def test_coll_thrsld(self): |
| 133 | 133 |
self.assertEqual(get_coll_thrsld(), 0.9) |
| 134 | 134 |
|
| 135 |
def test_coll_bottom_z(self):
|
|
| 136 |
self.assertEqual(get_coll_bottom_z(), 5.2)
|
|
| 135 |
def test_coll_bottom(self): |
|
| 136 |
self.assertEqual(get_coll_bottom(), 5.2) |
|
| 137 | 137 |
|
| 138 | 138 |
def test_refine_inp_file(self): |
| 139 | 139 |
self.assertEqual(get_refine_inp_file(), 'refine.inp') |
| ... | ... | |
| 205 | 205 |
def test_coll_thrsld(self): |
| 206 | 206 |
self.assertRaises(ValueError, get_coll_thrsld) |
| 207 | 207 |
|
| 208 |
def test_coll_bottom_z(self):
|
|
| 209 |
self.assertRaises(ValueError, get_coll_bottom_z)
|
|
| 208 |
def test_coll_bottom(self): |
|
| 209 |
self.assertRaises(ValueError, get_coll_bottom) |
|
| 210 | 210 |
|
| 211 | 211 |
def test_refine_inp_file(self): |
| 212 | 212 |
self.assertRaises(FileNotFoundError, get_refine_inp_file) |
| b/tests/wrong.inp | ||
|---|---|---|
| 29 | 29 |
try_disso = No drugs, thanks |
| 30 | 30 |
sample_points_per_angle = which points? what angle? who am I? |
| 31 | 31 |
collision_threshold = don't have a collision insurance, sorry |
| 32 |
collision_bottom_z = this must be twerking
|
|
| 32 |
collision_bottom = this must be twerking |
|
| 33 | 33 |
|
| 34 | 34 |
[Refinement] |
| 35 | 35 |
refine_inp_file = Total.inp # run_type-dependent |
Formats disponibles : Unified diff