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); } } }