def get_restraint_values(threes, interpolate=False):
from mmtbx.conformation_dependent_library import utils
res_type_group = cdl_utils.get_res_type_group(
threes[1].resname,
threes[2].resname,
)
if res_type_group is None: return None
if interpolate:
restraint_values = ["2", -1]
key = threes.get_cdl_key(exact=interpolate)
for i in range(2,26):
grid = utils.get_grid_values(res_type_group, key[0], key[1], column=i)
index = utils.get_index(*key)
r = utils.interpolate_2d(grid, index)
restraint_values.append(r)
else:
key = threes.get_cdl_key()
restraint_values = cdl_database[res_type_group][key]
return restraint_values
def get_restraint_values(threes, interpolate=False):
from mmtbx.conformation_dependent_library import utils
res_type_group = cdl_utils.get_res_type_group(
threes[1].resname,
threes[2].resname,
)
if res_type_group is None: return None
if interpolate:
restraint_values = ["2", -1]
key = threes.get_cdl_key(exact=interpolate)
for i in range(2,26):
grid = utils.get_grid_values(res_type_group, key[0], key[1], column=i)
index = utils.get_index(*key)
r = utils.interpolate_2d(grid, index)
restraint_values.append(r)
else:
key = threes.get_cdl_key()
if key is None: return None
restraint_values = cdl_database[res_type_group][key]
return restraint_values
def get_restraint_values(threes,
cdl_svl=False,
interpolate=False):
from mmtbx.conformation_dependent_library import utils
res_type_group = cdl_utils.get_res_type_group(
threes[1].resname,
threes[2].resname,
)
if res_type_group is None: return None
#
if cdl_svl:
assert not interpolate
key = '%s/%s' % (['trans', 'cis'][threes.cis_group()],
['trans', 'cis'][threes.cis_group(omega_cdl=True)])
assert cdl_svl_database.get(key, None)
current = cdl_svl_database[key]
restraint_values = current[res_type_group]
return restraint_values
#
if threes.cis_group():
resnames = threes.get_resnames()
if resnames[1]=='PRO':
# cis-PRO
restraint_values = ['?', 0, 127.0, 2.4] # CNA
restraint_values += [102.6, 1.1, # NAB
112.1, 2.6, # NAC
112.0, 2.5, # BAC
120.2, 2.4, # ACO
117.1, 2.8, # ACN
121.1, 1.9, # OCN
1.338, 0.019, # CN
1.468, 0.017, # NA
1.533, 0.018, # AB
1.524, 0.020, # AC
1.228, 0.020, # CO
]
restraint_values += [120.6, 2.2, # CND
111.5, 1.4, # AND
103.8, 1.2, # NDG
104.0, 1.9, # ABG
105.4, 2.3, # BGD
1.506, 0.039, # BG
1.512, 0.027, # GD
1.474, 0.014, # ND
]
else:
# cis-NonPRO
restraint_values = ['?', 0, 123.0, 3.0]
return restraint_values
#
if interpolate:
restraint_values = ["2", -1]
key = threes.get_cdl_key(exact=interpolate)
for i in range(2,26):
grid = utils.get_grid_values(res_type_group, key[0], key[1], column=i)
index = utils.get_index(*key)
r = utils.interpolate_2d(grid, index)
restraint_values.append(r)
else:
key = threes.get_cdl_key()
if key is None: return None
restraint_values = cdl_database[res_type_group][key]
return restraint_values