Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Alchemistry fix #180

Merged
merged 5 commits into from
Nov 16, 2023
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 4 additions & 4 deletions peleffy/topology/alchemistry.py
Original file line number Diff line number Diff line change
Expand Up @@ -283,12 +283,12 @@ def topology_from_lambda_set(self, lambda_set):

for bond_idx, bond in enumerate(alchemical_topology.bonds):
if bond_idx in self._exclusive_bonds:
bond.apply_lambda(["spring_constant", "eq_dist"],
bond.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=False)

if bond_idx in self._non_native_bonds:
bond.apply_lambda(["spring_constant", "eq_dist"],
bond.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=True)

Expand All @@ -309,12 +309,12 @@ def topology_from_lambda_set(self, lambda_set):

for angle_idx, angle in enumerate(alchemical_topology.angles):
if angle_idx in self._exclusive_angles:
angle.apply_lambda(["spring_constant", "eq_angle"],
angle.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=False)

if angle_idx in self._non_native_angles:
angle.apply_lambda(["spring_constant", "eq_angle"],
angle.apply_lambda(["spring_constant", ],
lambda_set.get_lambda_for_bonded(),
reverse=True)

Expand Down
2 changes: 1 addition & 1 deletion peleffy/utils/utils.py
Original file line number Diff line number Diff line change
Expand Up @@ -500,7 +500,7 @@ def set_level(self, level):
CRITICAL]
"""
import logging
logging.basicConfig()
#logging.basicConfig()

if level.upper() == 'DEBUG':
logging_level = logging.DEBUG
Expand Down
Loading