Data Managers
Overview
All molecular data will have to be defined in files. General property manager object will parse them and classes that will need data will query them to manager(s).
Every query will be done on symbol only !
Examples
Fetching properties on amino-acids polypeptide internal and terminal:
JPLAAPKaManager pkaManager = JPLAAPKaManager.newInstance(); JPLAAHydropathyManager hydropathyManager = JPLAAHydropathyManager.newInstance(); double pkaR = pkaManager.getValueOf(JPLAAManager.getInstance() .lookUpSymbol('R')); double pkaNterm = pkaManager.getValueOf(JPLPepTermManager.getInstance() .lookUpSymbol('N')); double hydropA = hydropathyManager.getValueOf(JPLAAManager.getInstance() .lookUpSymbol('A'));