Fix indigo pka model API. Remove static model
- 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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