epam / epam/Indigo

Fix indigo pka model API. Remove static model

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#14 0 comments 0 reactions 1 assignee Claimed by @IuriiPuzanov View on GitHub
Improvement Indigo API
Dominant language
C++
Stars
406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

Remove static initialization in pka model (molecule_ionize.cpp)
- create molecule_pka_model.cpp and move MoleculePkaModel class
- change indigo methods signatures

// Method for building PKA standard model
CEXPORT int indigoBuildPkaModel (int max_level, float threshold);

// Method for building PKA custom model from user SD file
CEXPORT int indigoBuildCustomPkaModel (int max_level, float threshold, const char *filename);

//use standard model
CEXPORT int indigoIonize (int item, float pH, float pH_toll);
CEXPORT int indigoIonizeCustom (int model, int item, float pH, float pH_toll);

CEXPORT float \* indigoGetAcidPkaValue (int model, int item, int atom, int level, int min_level);
CEXPORT float \* indigoGetBasicPkaValue (int model, int item, int atom, int level, int min_level);

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