private void addBondType(String line) {
List<String> split = reworkLine(line);
List<Bond> bondTypes = structure.getBondTypes();
int length = split.size();
BondImpl bt = new BondImpl();
if (length >= 3) {
bt.setAi(split.get(0));
bt.setAj(split.get(1));
bt.setFuncType(Integer.parseInt(split.get(2)));
}
if (length >= 5) {
bt.setC1(new BigDecimal(split.get(3)));
bt.setC2(new BigDecimal(split.get(4)));
}
if (length >= 6) {
bt.setC3(new BigDecimal(split.get(5)));
}
if (length >= 7) {
bt.setC4(new BigDecimal(split.get(6)));
}
if (length < 3 || length > 7) {
ch.printErrorln(String.format("some BONDTYPES values are lost! --> %s", line));
} else {
bondTypes.add(bt);
}
}
private void addBond(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
List<Bond> bonds = actualSection.getBonds();
int length = split.size();
BondImpl b = new BondImpl();
if (length >= 3) {
b.setAi(split.get(0));
b.setAj(split.get(1));
b.setFuncType(Integer.parseInt(split.get(2)));
}
if (length >= 5) {
b.setC1(new BigDecimal(split.get(3)));
b.setC2(new BigDecimal(split.get(4)));
}
if (length >= 6) {
b.setC3(new BigDecimal(split.get(5)));
}
if (length >= 7) {
b.setC4(new BigDecimal(split.get(6)));
}
if (length < 3 || length > 7) {
ch.printErrorln(String.format("some BONDS values are lost! --> %s", line));
} else {
bonds.add(b);
}
}
}
