Omega TK 22.214.171.124¶
Omega TK 4.0.0¶
As part of the integration of OEToolkits and OEApplications into a single release, the version number of Omega TK has been upgraded to 4.0.0 to make it consistent with that of the OMEGA application.
GPU-Omega, a GPU-accelerated implementation of the torsion driving algorithm, is now available. This will make use of any suitable Nvidia GPU on supported Linux platforms by default for
classicmode runs. It is advised to read the GPU-Omega section of the documentation to ensure that your system meets all the prerequisites and that availability is understood for the different sampling modes. On systems that do not meet the requirements, GPU-Omega will be disabled and fall back to the CPU.
GPU-Omega introduces the following new APIs:
The following APIs have been promoted from preliminary API to stable API status:
The OEOmegaOptions class has been simplified and now consists of multiple sub-options: OEMolBuilderOptions, OETorDriveOptions, OESliceEnsembleOptions, and OEConfFixOptions. The specific methods to set or get option values are now provided through these sub-option classes.
A new abstract base class, OEBuilderBase, has been added that contains the basic functionality of the builders that use a fragment library.
The following new methods have been added to OEConfFixOptions:
The following new methods have been added to OEMacrocycleOmegaOptions:
Minor bug fixes¶
The following methods now return
bool, instead of a
New arguments have been added to the
OEMacrocycleBuilder.Buildmethod for consistency with the other classes in OMEGA.
The following preliminary APIs have been removed from the OESliceEnsembleOptions class:
OETorDriver::GetForceField, that were preliminary APIs, have been removed from the OETorDriver class.
OEMolBuilder::GetForceField, that were preliminary APIs, have been removed from the OEMolBuilder class.
OEFragBuilder::GetForceField, that were preliminary APIs, have been removed from the OEFragBuilder class.
OEMakeFragLib::GetForceField, that were preliminary APIs, have been removed from the OEMakeFragLib class.
OEConfFixOptions::SetFixFile, that were preliminary APIs, have been removed from the OEConfFixOptions class. Accordingly,
OEConfFixOptions.SetFixMolhas an overload that takes a molecule file as input.
OETorDriver.GenerateConfsnow errors out properly if the input molecule is not 3D.
OEOmega.Buildno longer copies the molecule title to every conformer.
OEFragBuilder.Buildnow returns an appropriate failure code if it fails due to lack of atom types.
SampleHydrogensis now robust when the potential number of conformers is too high due to hydrogen sampling.
Default values for the parameters in OEMacrocycleOmegaOptions are now consistent with their respective counterparts in the OMEGA command line application.
OEIsMacrocyclehas been improved to better identify macrocycles when hetero atoms are involved.
A GPU-Omega chapter has been added to the documentation.
OMEGA examples have been updated to reflect the latest changes for all supported languages.
In the C++ toolkit, GPU-Omega is not available on RHEL8 or Ubuntu18 in this release.