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Feature Angle and Dihedral Restraints #272

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merged 17 commits into from
Jan 21, 2025
Merged

Feature Angle and Dihedral Restraints #272

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05e38a9
Initial update for angle restraints
akalpokas Jul 10, 2024
12af94a
Intial addition of alchemical dihedral restraints and angle restraint…
akalpokas Jul 10, 2024
8809ac5
Update wrappers for angle and dihedral restraints classes
akalpokas Jul 16, 2024
386912d
Added intial python code for implementing alchemical dihedral restraints
akalpokas Jul 16, 2024
69a7ee2
Added prototype code for adding alchemical dihedral restraints to Ope…
akalpokas Jul 16, 2024
c29c4eb
Fix conversion of dihedral restraints to OpenMM system
akalpokas Jul 16, 2024
4a0726d
Added full end-to-end alchemical dihedral restraints implementation -…
akalpokas Jul 17, 2024
9eeb824
Added full end-to-end alchemical angle restraints implementation, and…
akalpokas Jul 19, 2024
a500bc9
Add the missing corelib files for angle restraints
akalpokas Jul 19, 2024
55eb13e
Merge branch 'OpenBioSim:devel' into feature_alchemical_restraints_contd
akalpokas Jul 20, 2024
c5404cf
Sync with upstream devel branch
akalpokas Jan 10, 2025
691223a
Updated restraints tutorial to include angle and dihedral restraints,…
akalpokas Jan 10, 2025
ab2188d
Add basic unit tests for the new restraints
akalpokas Jan 10, 2025
35725d8
Updated changelog and contributor pages for the PR
akalpokas Jan 10, 2025
65fbd03
Removed whitespace that was added and tidied up python restraints fil…
akalpokas Jan 14, 2025
945674c
Added force names to custom OpenMM angle and torsion forces
akalpokas Jan 14, 2025
0e56c8e
Removed redundant comments for restraints code [ci skip]
akalpokas Jan 21, 2025
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8 changes: 4 additions & 4 deletions corelib/src/libs/SireMM/CMakeLists.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -16,7 +16,7 @@ include_directories(${TBB_INCLUDE_DIR})
# Define the headers in SireMM
set ( SIREMM_HEADERS
amberparams.h
anglerestraint.h
anglerestraints.h
angle.h
atomfunctions.h
atomljs.h
Expand All @@ -43,7 +43,7 @@ set ( SIREMM_HEADERS
cljworkspace.h
coulombpotential.h
dihedral.h
dihedralrestraint.h
dihedralrestraints.h
distancerestraint.h
errors.h
excludedpairs.h
Expand Down Expand Up @@ -110,7 +110,7 @@ set ( SIREMM_SOURCES

amberparams.cpp
angle.cpp
anglerestraint.cpp
anglerestraints.cpp
atomfunctions.cpp
atomljs.cpp
bond.cpp
Expand All @@ -135,7 +135,7 @@ set ( SIREMM_SOURCES
cljworkspace.cpp
coulombpotential.cpp
dihedral.cpp
dihedralrestraint.cpp
dihedralrestraints.cpp
distancerestraint.cpp
errors.cpp
excludedpairs.cpp
Expand Down
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