private void loadBondedParams() { String fileName = "res/amber03/ffbonded.itp"; List<String> fileAsList = FileReader.readFile(fileName); int bondtypes = fileAsList.indexOf("[ bondtypes ]"); int constrainttypes = fileAsList.indexOf("[ constrainttypes ]"); int angletypes = fileAsList.indexOf("[ angletypes ]"); int improperDihedral = fileAsList.indexOf("[ dihedraltypes ]"); int properDihedral = fileAsList.lastIndexOf("[ dihedraltypes ]"); // System.out.println(bondtypes); // System.out.println(constrainttypes); // System.out.println(angletypes); // System.out.println(improperDihedral); // System.out.println(properDihedral); loadBondParams(fileAsList.subList(bondtypes + 1, constrainttypes)); loadAngleParams(fileAsList.subList(angletypes + 1, improperDihedral)); loadImproperDihedralParams(fileAsList.subList(improperDihedral + 1, properDihedral)); loadProperDihedralParams(fileAsList.subList(properDihedral + 1, fileAsList.size())); }
private void loadNonBondedParams() { String fileName = "res/amber03/ffnonbonded.itp"; List<String> fileAsList = FileReader.readFile(fileName); int atomtypes = fileAsList.indexOf("[ atomtypes ]"); loadVdParams(fileAsList.subList(atomtypes + 1, fileAsList.size())); }