mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
bbee5fedb0
* Fix copyright * Address review comments Removed finite diff from RDKit headers Used explicit coordinates
62 lines
2.1 KiB
CMake
62 lines
2.1 KiB
CMake
|
|
rdkit_library(ForceField
|
|
ForceField.cpp FiniteDifference.cpp
|
|
AngleConstraint.cpp AngleConstraints.cpp
|
|
DistanceConstraint.cpp DistanceConstraints.cpp
|
|
PositionConstraint.cpp TorsionConstraint.cpp
|
|
UFF/AngleBend.cpp UFF/BondStretch.cpp UFF/Nonbonded.cpp
|
|
UFF/Inversion.cpp UFF/Inversions.cpp UFF/TorsionAngle.cpp
|
|
UFF/Params.cpp UFF/Utils.cpp
|
|
MMFF/AngleBend.cpp MMFF/BondStretch.cpp MMFF/StretchBend.cpp
|
|
MMFF/OopBend.cpp MMFF/TorsionAngle.cpp MMFF/Nonbonded.cpp
|
|
MMFF/Params.cpp
|
|
LINK_LIBRARIES Optimizer Trajectory)
|
|
target_compile_definitions(ForceField PRIVATE RDKIT_FORCEFIELD_BUILD)
|
|
|
|
rdkit_headers(Contrib.h
|
|
ForceField.h
|
|
AngleConstraint.h
|
|
AngleConstraints.h
|
|
DistanceConstraint.h
|
|
DistanceConstraints.h
|
|
PositionConstraint.h
|
|
TorsionConstraint.h
|
|
DEST ForceField)
|
|
|
|
rdkit_headers(UFF/AngleBend.h
|
|
UFF/BondStretch.h
|
|
UFF/Contribs.h
|
|
UFF/DistanceConstraint.h
|
|
UFF/AngleConstraint.h
|
|
UFF/TorsionConstraint.h
|
|
UFF/PositionConstraint.h
|
|
UFF/Nonbonded.h
|
|
UFF/Params.h
|
|
UFF/Utils.h
|
|
UFF/Inversion.h
|
|
UFF/Inversions.h
|
|
UFF/TorsionAngle.h DEST ForceField/UFF)
|
|
|
|
rdkit_headers(MMFF/AngleBend.h
|
|
MMFF/BondStretch.h
|
|
MMFF/StretchBend.h
|
|
MMFF/OopBend.h
|
|
MMFF/TorsionAngle.h
|
|
MMFF/Nonbonded.h
|
|
MMFF/Contribs.h
|
|
MMFF/DistanceConstraint.h
|
|
MMFF/AngleConstraint.h
|
|
MMFF/TorsionConstraint.h
|
|
MMFF/PositionConstraint.h
|
|
MMFF/Params.h DEST ForceField/MMFF)
|
|
|
|
rdkit_catch_test(ForceFieldsCatch
|
|
catch_tests.cpp
|
|
LINK_LIBRARIES
|
|
ForceField ForceFieldHelpers)
|
|
|
|
add_subdirectory(UFF)
|
|
add_subdirectory(MMFF)
|
|
if(RDK_BUILD_PYTHON_WRAPPERS)
|
|
add_subdirectory(Wrap)
|
|
endif() |