private void addDihedralType(String line) {
List<Dihedral> dihedralTypes = structure.getDihedralTypes();
List<String> split = reworkLine(line);
DihedralImpl dt = new DihedralImpl();
int length = split.size();
if (length == 6) {
dt.setAi(split.get(0));
dt.setAj(split.get(1));
dt.setFuncType(Integer.parseInt(split.get(2)));
dt.setC1(new BigDecimal(split.get(3)));
dt.setC2(new BigDecimal(split.get(4)));
dt.setC3(new BigDecimal(split.get(5)));
} else if (length >= 7) {
dt.setAi(split.get(0));
dt.setAj(split.get(1));
dt.setAk(split.get(2));
dt.setAl(split.get(3));
dt.setFuncType(Integer.parseInt(split.get(4)));
dt.setC1(new BigDecimal(split.get(5)));
dt.setC2(new BigDecimal(split.get(6)));
}
if (length >= 8) {
dt.setC3(new BigDecimal(split.get(7)));
}
if (length >= 9) {
dt.setC4(new BigDecimal(split.get(8)));
}
if (length >= 10) {
dt.setC5(new BigDecimal(split.get(9)));
}
if (length == 11) {
dt.setC6(new BigDecimal(split.get(10)));
}
if (length < 6 || length > 11) {
ch.printErrorln(String.format("some DIHEDRALTYPES values are lost! --> %s", line));
} else {
dihedralTypes.add(dt);
}
}
private void addDihedral(String line, Section actualSection) {
if (actualSection != null) {
List<Dihedral> dihedrals = actualSection.getDihedrals();
List<String> split = reworkLine(line);
DihedralImpl dh = new DihedralImpl();
int length = split.size();
if (length >= 5) {
dh.setAi(split.get(0));
dh.setAj(split.get(1));
dh.setAk(split.get(2));
dh.setAl(split.get(3));
dh.setFuncType(Integer.parseInt(split.get(4)));
}
if (length >= 7) {
dh.setC1(new BigDecimal(split.get(5)));
dh.setC2(new BigDecimal(split.get(6)));
}
if (length >= 8) {
dh.setC3(new BigDecimal(split.get(7)));
}
if (length >= 9) {
dh.setC4(new BigDecimal(split.get(8)));
}
if (length >= 10) {
dh.setC5(new BigDecimal(split.get(9)));
}
if (length == 11) {
dh.setC6(new BigDecimal(split.get(10)));
}
if (length < 5 || length > 11) {
ch.printErrorln(String.format("some DIHEDRALS values are lost! --> %s", line));
} else {
dihedrals.add(dh);
}
}
}