Skip to content

Custom Binding model #186

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.

Sign up for GitHub

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

Draft
wants to merge 3 commits into
base: master
Choose a base branch
from
Draft

Custom Binding model #186

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
948538a
Update README.rst
daniella-H Apr 17, 2024
b0d4b6a
Custom binding model Test
daniella-H Apr 17, 2024
1c33612
ANN custom binding model
daniella-H May 15, 2024
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
186 changes: 0 additions & 186 deletions .github/workflows/ci.yml
View file
Open in desktop

This file was deleted.

16 changes: 0 additions & 16 deletions .github/workflows/deploy_documentation.yml
View file
Open in desktop

This file was deleted.

2 changes: 1 addition & 1 deletion README.rst
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
CADET
CADET (my version)
======

.. image:: https://img.shields.io/github/release/modsim/cadet.svg
Expand Down
6 changes: 6 additions & 0 deletions src/libcadet/BindingModelFactory.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -44,6 +44,9 @@ namespace cadet
void registerBiLangmuirLDFModel(std::unordered_map<std::string, std::function<model::IBindingModel* ()>>& bindings);
void registerHICWaterOnHydrophobicSurfacesModel(std::unordered_map<std::string, std::function<model::IBindingModel*()>>& bindings);
void registerHICConstantWaterActivityModel(std::unordered_map<std::string, std::function<model::IBindingModel*()>>& bindings);
void registerTestModel(std::unordered_map<std::string, std::function<model::IBindingModel* ()>>& bindings);
void registerTestStericMassActionModel(std::unordered_map<std::string, std::function<model::IBindingModel* ()>>& bindings);
void registerLangmuirHybridDesorbModel(std::unordered_map<std::string, std::function<model::IBindingModel* ()>>& bindings);
}
}

Expand Down Expand Up @@ -73,6 +76,9 @@ namespace cadet
model::binding::registerBiLangmuirLDFModel(_bindingModels);
model::binding::registerHICWaterOnHydrophobicSurfacesModel(_bindingModels);
model::binding::registerHICConstantWaterActivityModel(_bindingModels);
model::binding::registerTestModel(_bindingModels);
model::binding::registerTestStericMassActionModel(_bindingModels);
model::binding::registerLangmuirHybridDesorbModel(_bindingModels);
registerModel<model::SimplifiedMultiStateStericMassActionBinding>();
}

Expand Down
3 changes: 3 additions & 0 deletions src/libcadet/CMakeLists.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -100,6 +100,9 @@ set(LIBCADET_BINDINGMODEL_SOURCES
${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/BiLangmuirLDFBinding.cpp
${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/HICWaterOnHydrophobicSurfacesBinding.cpp
${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/HICConstantWaterActivityBinding.cpp
${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/TestBinding.cpp
${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/TestStericMassActionBinding.cpp
${CMAKE_SOURCE_DIR}/src/libcadet/model/binding/LangmuirHybridDesorbBinding.cpp
)

# LIBCADET_REACTIONMODEL_SOURCES holds all source files of reaction models
Expand Down
Loading