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De-lint determinants.py.

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Public methods/members names were changed.  These were checked against
Google for potential impact on other packages.
This commit is contained in:
Nathan Baker
2020-05-24 08:53:51 -07:00
parent 25648327ce
commit 476ab1f276
4 changed files with 185 additions and 150 deletions
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10
propka/conformation_container.py
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@@ -4,8 +4,8 @@ import propka.ligand
from propka.output import make_interaction_map
from propka.determinant import Determinant
from propka.coupled_groups import NCCG
from propka.determinants import setBackBoneDeterminants, setIonDeterminants
from propka.determinants import setDeterminants
from propka.determinants import set_backbone_determinants, set_ion_determinants
from propka.determinants import set_determinants
from propka.group import Group, is_group
from propka.lib import info
@@ -190,15 +190,15 @@ class ConformationContainer:
for group in self.get_titratable_groups() + self.get_ions():
version.calculate_desolvation(group)
# calculate backbone interactions
setBackBoneDeterminants(self.get_titratable_groups(),
set_backbone_determinants(self.get_titratable_groups(),
self.get_backbone_groups(), version)
# setting ion determinants
setIonDeterminants(self, version)
set_ion_determinants(self, version)
# calculating the back-bone reorganization/desolvation term
version.calculatebackbone_reorganization(self)
# setting remaining non-iterative and iterative side-chain & Coulomb
# interaction determinants
setDeterminants(self.get_sidechain_groups(), version=version,
set_determinants(self.get_sidechain_groups(), version=version,
options=options)
# calculating the total pKa values
for group in self.groups: