private void addAtom(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
List<Atom> atoms = actualSection.getAtoms();
AtomImpl a = new AtomImpl();
int length = split.size();
if (length >= 7) {
a.setNr(Integer.parseInt(split.get(0)));
a.setType(split.get(1));
a.setResNr(Integer.parseInt(split.get(2)));
a.setResName(split.get(3));
a.setAtomName(split.get(4));
a.setChargeGroupNr(Integer.parseInt(split.get(5)));
a.setC1(new BigDecimal(split.get(6)));
}
if (length >= 8) {
a.setC2(new BigDecimal(split.get(7)));
}
if (length == 11) {
a.setTypeB(split.get(8));
a.setC3(new BigDecimal(split.get(9)));
a.setC4(new BigDecimal(split.get(10)));
}
if (length < 7 || length > 11) {
ch.printErrorln(String.format("some ATOMS values are lost! --> %s", line));
} else {
atoms.add(a);
}
}
}
private void addAngle(String line, Section actualSection) {
if (actualSection != null) {
List<Angle> angles = actualSection.getAngles();
List<String> split = reworkLine(line);
int length = split.size();
AngleImpl a = new AngleImpl();
if (length >= 4) {
a.setAi(split.get(0));
a.setAj(split.get(1));
a.setAk(split.get(2));
a.setFuncType(Integer.parseInt(split.get(3)));
}
if (length >= 6) {
a.setC1(new BigDecimal(split.get(4)));
a.setC2(new BigDecimal(split.get(5)));
}
if (length >= 7) {
a.setC3(new BigDecimal(split.get(6)));
}
if (length >= 8) {
a.setC4(new BigDecimal(split.get(7)));
}
if (length >= 10) {
a.setC5(new BigDecimal(split.get(8)));
a.setC6(new BigDecimal(split.get(9)));
}
if (length < 4 || length > 10) {
ch.printErrorln(String.format("some ANGLES values are lost! --> %s", line));
} else {
angles.add(a);
}
}
}
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);
}
}
}
private void addPair(String line, Section actualSection) {
if (actualSection != null) {
List<Pair> pairs = actualSection.getPairs();
List<String> split = reworkLine(line);
PairImpl p = new PairImpl();
int length = split.size();
if (length >= 3) {
p.setAi(split.get(0));
p.setAj(split.get(1));
p.setFuncType(Integer.parseInt(split.get(2)));
}
if (length >= 5) {
p.setC1(new BigDecimal(split.get(3)));
p.setC2(new BigDecimal(split.get(4)));
}
if (length >= 7) {
p.setC3(new BigDecimal(split.get(5)));
p.setC4(new BigDecimal(split.get(6)));
}
if (length == 8) {
p.setC5(new BigDecimal(split.get(7)));
}
if (length < 3 || length > 8) {
ch.printErrorln(String.format("some PAIRS values are lost! --> %s", line));
} else {
pairs.add(p);
}
}
}
private void addDihedralRes(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
List<DihedralRestraint> diheRes = actualSection.getDihedralRestraints();
DihedralRestraintImpl res = new DihedralRestraintImpl();
if (split.size() == 7) {
res.setAi(split.get(0));
res.setAj(split.get(1));
res.setAk(split.get(2));
res.setAl(split.get(3));
res.setFuncType(Integer.parseInt(split.get(4)));
res.setC1(new BigDecimal(split.get(5)));
res.setC2(new BigDecimal(split.get(6)));
diheRes.add(res);
} else if (split.size() == 10) {
res.setAi(split.get(0));
res.setAj(split.get(1));
res.setAk(split.get(2));
res.setAl(split.get(3));
res.setFuncType(Integer.parseInt(split.get(4)));
res.setLabel(split.get(5));
res.setC1(new BigDecimal(split.get(6)));
res.setC2(new BigDecimal(split.get(7)));
res.setC3(new BigDecimal(split.get(8)));
res.setC4(new BigDecimal(split.get(9)));
diheRes.add(res);
} else {
ch.printErrorln(String.format("some dihedral restraints values are lost! --> %s", line));
}
}
}
private void addAngleRes(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
List<AngleRestraintZImpl> angleRes = actualSection.getAngleRestraints();
if (split.size() == 6) {
AngleRestraintZImpl resZ = new AngleRestraintZImpl();
resZ.setAi(split.get(0));
resZ.setAj(split.get(1));
resZ.setFuncType(Integer.parseInt(split.get(2)));
resZ.setC1(new BigDecimal(split.get(3)));
resZ.setC2(new BigDecimal(split.get(4)));
resZ.setC3(new BigDecimal(split.get(5)));
angleRes.add(resZ);
} else if (split.size() == 8) {
AngleRestraintImpl res = new AngleRestraintImpl();
res.setAi(split.get(0));
res.setAj(split.get(1));
res.setAk(split.get(2));
res.setAl(split.get(3));
res.setFuncType(Integer.parseInt(split.get(4)));
res.setC1(new BigDecimal(split.get(5)));
res.setC2(new BigDecimal(split.get(6)));
res.setC3(new BigDecimal(split.get(7)));
angleRes.add(res);
} else {
ch.printErrorln(String.format("some angles restraints(z) values are lost! --> %s", line));
}
}
}
private void removeUnnecessaryData() {
Set<AtomType> clear = Sets.newHashSet();
List<Atom> atoms = Lists.newArrayList();
List<AtomType> atomTypes = structure.getAtomTypes();
for (Section section : structure.getSections()) {
if (section.getSectionType().equals(SectionType.STRUCTUREDATA)) {
atoms.addAll(section.getAtoms());
}
}
for (AtomType atomType : atomTypes) {
AtomType delete = atomType;
for (Atom atom : atoms) {
if (atomType.getName().contains(atom.getType())) {
delete = null;
}
}
if (delete != null) {
clear.add(delete);
}
}
clear.forEach(atomTypes::remove);
}
private void addSettle(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
if (split.size() == 4) {
List<Settle> settles = actualSection.getSettles();
SettleImpl s = new SettleImpl();
s.setAtom(split.get(0));
s.setFuncType(Integer.parseInt(split.get(1)));
s.setC1(new BigDecimal(split.get(2)));
s.setC2(new BigDecimal(split.get(3)));
settles.add(s);
} else {
ch.printErrorln(String.format("some SETTLES values are lost! --> %s", line));
}
}
}
private void addPosres(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
if (split.size() == 5) {
List<PositionRestraint> posres = actualSection.getPositionRestraints();
PositionRestraintImpl pr = new PositionRestraintImpl();
pr.setAi(split.get(0));
pr.setFuncType(Integer.parseInt(split.get(1)));
pr.setC1(new BigDecimal(split.get(2)));
pr.setC2(new BigDecimal(split.get(3)));
pr.setC3(new BigDecimal(split.get(4)));
posres.add(pr);
} else {
ch.printErrorln(String.format("some POSRES values are lost! --> %s", line));
}
}
}
private void addExclusion(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
if (split.size() >= 2) {
List<Exclusion> exclusions = actualSection.getExclusions();
Exclusion e = new Exclusion();
e.setAtomIdx(Integer.parseInt(split.get(0)));
List<Integer> bonds = e.getBonds();
for (int i = 1; i < split.size(); i++) {
bonds.add(Integer.parseInt(split.get(i)));
}
exclusions.add(e);
} else {
ch.printErrorln(String.format("some EXCLUSIONS values are lost! --> %s", line));
}
}
}
private void addPairNB(String line, Section actualSection) {
if (actualSection != null) {
List<PairNB> pairsNB = actualSection.getPairsNB();
List<String> split = reworkLine(line);
if (split.size() == 7) {
PairNB p = new PairNB();
p.setAi(split.get(0));
p.setAj(split.get(1));
p.setFuncType(Integer.parseInt(split.get(2)));
p.setC1(new BigDecimal(split.get(3)));
p.setC2(new BigDecimal(split.get(4)));
p.setC3(new BigDecimal(split.get(5)));
p.setC4(new BigDecimal(split.get(6)));
pairsNB.add(p);
} else {
ch.printErrorln(String.format("some PAIRS values are lost! --> %s", line));
}
}
}
private void addOrientationRes(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
if (split.size() == 9) {
List<OrientationRestraint> oriRes = actualSection.getOrientationRestraints();
OrientationRestraintImpl res = new OrientationRestraintImpl();
res.setAi(split.get(0));
res.setAj(split.get(1));
res.setFuncType(Integer.parseInt(split.get(2)));
res.setExp(split.get(3));
res.setLabel(split.get(3));
res.setAlpha(split.get(3));
res.setC1(new BigDecimal(split.get(3)));
res.setC2(new BigDecimal(split.get(3)));
res.setC3(new BigDecimal(split.get(3)));
oriRes.add(res);
} else {
ch.printErrorln(String.format("some orientation restraints values are lost! --> %s", line));
}
}
}
private void addConstraint(String line, Section actualSection) {
if (actualSection != null) {
List<String> split = reworkLine(line);
List<Constraint> constraints = actualSection.getConstraints();
ConstraintImpl c = new ConstraintImpl();
int length = split.size();
if (length >= 4) {
c.setAi(split.get(0));
c.setAj(split.get(1));
c.setFuncType(Integer.parseInt(split.get(2)));
c.setC1(new BigDecimal(split.get(3)));
}
if (length == 5) {
c.setC2(new BigDecimal(split.get(4)));
}
if (length < 4 || length > 5) {
ch.printErrorln(String.format("some CONSTRAINTS values are lost! --> %s", line));
} else {
constraints.add(c);
}
}
}
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);
}
}
}
// Recursive function able to run posres and ff files too
public void parseInput(
byte[] input, Path posres, boolean header, String previousPath, Map<String, String> arguments)
throws IOException, URISyntaxException, NumberFormatException {
// TODO: exclude unnecessary data from ff include
if (input == null) return;
if (arguments != null) {
args = arguments;
}
boolean defaults = false;
boolean pairs = false;
boolean pairNB = false;
boolean pairTypes = false;
boolean atoms = false;
boolean atomTypes = false;
boolean bonds = false;
boolean bondTypes = false;
boolean constraints = false;
boolean constraintTypes = false;
boolean angles = false;
boolean angleTypes = false;
boolean dihedrals = false;
boolean dihedralTypes = false;
boolean molecules = false;
boolean moleculeTypes = false;
boolean genbornParams = false;
boolean settles = false;
boolean system = false;
boolean exclusions = false;
boolean positionrestraints = false;
boolean distanceRes = false;
boolean nonbondParams = false;
boolean dihedralsRes = false;
boolean orientationRes = false;
boolean angleRes = false;
boolean skipIfPath = false;
boolean skipElsePath = true;
boolean elseReached = false;
Section actualSection = null;
String line;
InputStream stream = new ByteArrayInputStream(input);
BufferedReader reader = new BufferedReader(new InputStreamReader(stream));
while ((line = reader.readLine()) != null) {
line = line.trim();
line = replaceDefineCalls(line);
if (LOGICAL_PATTERN.matcher(line).matches()) {
if (line.contains("HEAVY_H")) {
if (line.contains(ifdef)) {
if (args.get("heavyW").equals("false")) {
skipIfPath = true;
skipElsePath = false;
}
} else if (line.contains(ifndef)) {
if (args.get("heavyW").equals("true")) {
skipIfPath = true;
skipElsePath = false;
}
}
} else if (line.contains("FLEXIBLE")) {
if (line.contains(ifdef)) {
if (args.get("flex").equals("false")) {
skipIfPath = true;
skipElsePath = false;
}
} else if (line.contains(ifndef)) {
if (args.get("flex").equals("true")) {
skipIfPath = true;
skipElsePath = false;
}
}
} else if (line.contains("POSRES_WATER")) {
if (line.contains(ifdef)) {
if (args.get("posreswat").equals("false")) {
skipIfPath = true;
skipElsePath = false;
}
} else if (line.contains(ifndef)) {
if (args.get("posreswat").equals("true")) {
skipIfPath = true;
skipElsePath = false;
}
}
} else if (line.contains(define)) {
// List<String> strings = reworkLineRemovePrefix(line, define);
// defines.put(strings.get(0), Joiner.on(" ").join(strings.subList(1, strings.size())));
} else if (line.contains(elsse)) {
elseReached = true;
if (skipIfPath) skipElsePath = false;
skipIfPath = false;
} else if (line.contains(endif)) {
skipIfPath = false;
skipElsePath = true;
elseReached = false;
}
if (INCLUDE_PATTERN.matcher(line).matches()) {
String file = line.split(" ")[1];
file = file.substring(1, file.length() - 1);
if (posres != null && posres.endsWith(file)) {
parseInput(
Files.readAllBytes(posres),
null,
false,
previousPath != null ? previousPath : file.split("/")[0],
null);
continue;
}
if (previousPath != null) {
file = previousPath + "/" + file;
}
if (posres == null || args.get("posres").equals("false")) {
continue;
}
byte[] byName = IncludeHandler.getFileByName(GromacsTReader.class, file);
if (byName == null) {
throw new RuntimeException(String.format("File: %s could not be found!", file));
}
parseInput(
byName, null, false, previousPath != null ? previousPath : file.split("/")[0], null);
}
continue;
}
if (skipIfPath || (skipElsePath && elseReached)) {
continue;
}
if (COMMENT_PATTERN.matcher(line).matches() && header) {
if (line.length() > 0) {
addHeader(line);
}
} else {
header = false;
}
if (DEFAULTS_PATTERN_1.matcher(line).matches() || defaults) {
defaults = true;
if (DEFAULTS_PATTERN_2.matcher(line).matches()) {
addDefault(line);
} else if (isDataRow(line) && !DEFAULTS_PATTERN_1.matcher(line).matches()) {
defaults = false;
}
}
if (PAIRS_PATTERN_1.matcher(line).matches() || pairs) {
pairs = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for pairs found.");
}
}
if (PAIRS_PATTERN_2.matcher(line).matches()) {
addPair(line, actualSection);
} else if (isDataRow(line) && !PAIRS_PATTERN_1.matcher(line).matches()) {
pairs = false;
}
}
if (PAIRSNB_PATTERN_1.matcher(line).matches() || pairNB) {
pairNB = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for nonbonded pairs found.");
}
}
if (PAIRS_PATTERN_2.matcher(line).matches()) {
addPairNB(line, actualSection);
} else if (isDataRow(line) && !PAIRSNB_PATTERN_1.matcher(line).matches()) {
pairNB = false;
}
}
if (PAIRTYPES_PATTERN_1.matcher(line).matches() || pairTypes) {
pairTypes = true;
if (PAIRS_PATTERN_2.matcher(line).matches()) {
addPairType(line);
} else if (isDataRow(line) && !PAIRTYPES_PATTERN_1.matcher(line).matches()) {
pairTypes = false;
}
}
if (ATOMS_PATTERN_1.matcher(line).matches() || atoms) {
atoms = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for atoms found.");
}
}
if (ATOMS_PATTERN_2.matcher(line).matches()) {
addAtom(line, actualSection);
} else if (isDataRow(line) && !ATOMS_PATTERN_1.matcher(line).matches()) {
atoms = false;
}
}
if (ATOMTYPES_PATTERN_1.matcher(line).matches() || atomTypes) {
atomTypes = true;
if (ATOMTYPES_PATTERN_2.matcher(line).matches()) {
addAtomType(line);
} else if (isDataRow(line) && !ATOMTYPES_PATTERN_1.matcher(line).matches()) {
atomTypes = false;
}
}
if (BONDS_PATTERN_1.matcher(line).matches() || bonds) {
bonds = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for bonds found.");
}
}
if (BONDS_PATTERN_2.matcher(line).matches()) {
addBond(line, actualSection);
} else if (isDataRow(line) && !BONDS_PATTERN_1.matcher(line).matches()) {
bonds = false;
}
}
if (BONDTYPES_PATTERN_1.matcher(line).matches() || bondTypes) {
bondTypes = true;
if (BONDS_PATTERN_2.matcher(line).matches()) {
addBondType(line);
} else if (isDataRow(line) && !BONDTYPES_PATTERN_1.matcher(line).matches()) {
bondTypes = false;
}
}
if (CONSTRAINTS_PATTERN_1.matcher(line).matches() || constraints) {
constraints = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for constraints found.");
}
}
if (CONSTRAINTS_PATTERN_2.matcher(line).matches()) {
addConstraint(line, actualSection);
} else if (isDataRow(line) && !CONSTRAINTTYPES_PATTERN_1.matcher(line).matches()) {
constraints = false;
}
}
if (CONSTRAINTTYPES_PATTERN_1.matcher(line).matches() || constraintTypes) {
constraintTypes = true;
if (CONSTRAINTS_PATTERN_2.matcher(line).matches()) {
addConstraintType(line);
} else if (isDataRow(line) && !CONSTRAINTTYPES_PATTERN_1.matcher(line).matches()) {
constraintTypes = false;
}
}
if (ANGLES_PATTERN_1.matcher(line).matches() || angles) {
angles = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for angles found.");
}
}
if (ANGLES_PATTERN_2.matcher(line).matches()) {
addAngle(line, actualSection);
} else if (isDataRow(line) && !ANGLES_PATTERN_1.matcher(line).matches()) {
angles = false;
}
}
if (ANGLETYPES_PATTERN_1.matcher(line).matches() || angleTypes) {
angleTypes = true;
if (ANGLES_PATTERN_2.matcher(line).matches()) {
addAngleType(line);
} else if (isDataRow(line) && !ANGLETYPES_PATTERN_1.matcher(line).matches()) {
angleTypes = false;
}
}
if (DIHEDRALS_PATTERN_1.matcher(line).matches() || dihedrals) {
dihedrals = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for dihedrals found.");
}
}
if (DIHEDRALS_PATTERN_2.matcher(line).matches()) {
addDihedral(line, actualSection);
} else if (isDataRow(line) && !DIHEDRALS_PATTERN_1.matcher(line).matches()) {
dihedrals = false;
}
}
if (DIHEDRALTYPES_PATTERN_1.matcher(line).matches() || dihedralTypes) {
dihedralTypes = true;
if (DIHEDRALS_PATTERN_2.matcher(line).matches()) {
addDihedralType(line);
} else if (isDataRow(line) && !DIHEDRALTYPES_PATTERN_1.matcher(line).matches()) {
dihedralTypes = false;
}
}
if (MOLECULES_PATTERN_1.matcher(line).matches() || molecules) {
molecules = true;
if (MOLECULES_PATTERN_2.matcher(line).matches() && structure.getMolecule() == null) {
List<String> split = reworkLine(line);
structure.setMolecule(new MoleculeImpl(split.get(0), Integer.parseInt(split.get(1))));
} else if (isDataRow(line) && !MOLECULES_PATTERN_1.matcher(line).matches()) {
molecules = false;
}
}
if (MOLECULETYPES_PATTERN_1.matcher(line).matches() || moleculeTypes) {
if (!moleculeTypes) {
actualSection = null;
}
moleculeTypes = true;
if (MOLECULES_PATTERN_2.matcher(line).matches() && actualSection == null) {
List<String> split = reworkLine(line);
Molecule moleculeType = new MoleculeImpl(split.get(0), Integer.parseInt(split.get(1)));
if (previousPath == null) {
actualSection = new Section(SectionType.STRUCTUREDATA);
} else {
actualSection = new Section(SectionType.FORCEFIELD);
}
actualSection.setMoleculeType(moleculeType);
structure.getSections().add(actualSection);
} else if (isDataRow(line) && !MOLECULETYPES_PATTERN_1.matcher(line).matches()) {
moleculeTypes = false;
}
}
if (IMPLICIT_GENBORN_PARAMS_PATTERN_1.matcher(line).matches() || genbornParams) {
genbornParams = true;
if (IMPLICIT_GENBORN_PARAMS_PATTERN_2.matcher(line).matches()) {
addGenbornParam(line);
} else if (isDataRow(line) && !IMPLICIT_GENBORN_PARAMS_PATTERN_1.matcher(line).matches()) {
genbornParams = false;
}
}
if (SETTLES_PATTERN_1.matcher(line).matches() || settles) {
settles = true;
if (SETTLES_PATTERN_2.matcher(line).matches()) {
addSettle(line, actualSection);
} else if (isDataRow(line) && !SETTLES_PATTERN_1.matcher(line).matches()) {
settles = false;
}
}
if (SYSTEM_PATTERN_1.matcher(line).matches() || system) {
system = true;
if (SYSTEM_PATTERN_2.matcher(line).matches() && structure.getSystem() == null) {
structure.setSystem(new System(line));
} else if (isDataRow(line) && !SYSTEM_PATTERN_1.matcher(line).matches()) {
system = false;
}
}
if (EXCLUSIONS_PATTERN_1.matcher(line).matches() || exclusions) {
exclusions = true;
if (actualSection == null && EXCLUSIONS_PATTERN_2.matcher(line).matches()) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.FORCEFIELD);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for exclusions found.");
}
}
if (EXCLUSIONS_PATTERN_2.matcher(line).matches()) {
addExclusion(line, actualSection);
} else if (isDataRow(line) && !EXCLUSIONS_PATTERN_1.matcher(line).matches()) {
exclusions = false;
}
}
if (POSRES_PATTERN_1.matcher(line).matches() || positionrestraints) {
positionrestraints = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for position restraints found.");
}
}
if (POSRES_PATTERN_2.matcher(line).matches()) {
addPosres(line, actualSection);
} else if (isDataRow(line) && !POSRES_PATTERN_1.matcher(line).matches()) {
positionrestraints = false;
}
}
if (DISTANCERES_PATTERN_1.matcher(line).matches() || distanceRes) {
distanceRes = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for distance restraints found.");
}
}
if (DISTANCERES_PATTERN_2.matcher(line).matches()) {
addDistanceRes(line, actualSection);
} else if (isDataRow(line) && !DISTANCERES_PATTERN_1.matcher(line).matches()) {
distanceRes = false;
}
}
if (NONBONDPARAM_PATTERN_1.matcher(line).matches() || nonbondParams) {
nonbondParams = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.STRUCTUREDATA);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for non bond params found.");
}
}
if (NONBONDPARAM_PATTERN_2.matcher(line).matches()) {
addNonbondParams(line);
} else if (isDataRow(line) && !NONBONDPARAM_PATTERN_1.matcher(line).matches()) {
nonbondParams = false;
}
}
if (DIHEDRALSRES_PATTERN_1.matcher(line).matches() || dihedralsRes) {
dihedralsRes = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.FORCEFIELD);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for dihedral restraints found.");
}
}
if (DIHEDRALSRES_PATTERN_2.matcher(line).matches()) {
addDihedralRes(line, actualSection);
} else if (isDataRow(line) && !DIHEDRALSRES_PATTERN_1.matcher(line).matches()) {
dihedralsRes = false;
}
}
if (ORIENTATIONRES_PATTERN_1.matcher(line).matches() || orientationRes) {
orientationRes = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.FORCEFIELD);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for orientation restraints found.");
}
}
if (ORIENTATIONRES_PATTERN_2.matcher(line).matches()) {
addOrientationRes(line, actualSection);
} else if (isDataRow(line) && !ORIENTATIONRES_PATTERN_1.matcher(line).matches()) {
orientationRes = false;
}
}
if (ANGLERES_PATTERN_1.matcher(line).matches()
|| ANGLERESZ_PATTERN_1.matcher(line).matches()
|| angleRes) {
angleRes = true;
if (actualSection == null) {
List<Section> sections = structure.getSections();
if (!sections.isEmpty()) {
actualSection = setSection(sections, SectionType.FORCEFIELD);
}
if (actualSection == null) {
throw new RuntimeException("no valid Section for angle restraints found.");
}
}
if (ANGLERES_PATTERN_2.matcher(line).matches()) {
addAngleRes(line, actualSection);
} else if (isDataRow(line)
&& (!ANGLERES_PATTERN_1.matcher(line).matches()
|| !ANGLERESZ_PATTERN_1.matcher(line).matches())) {
angleRes = false;
}
}
}
if (arguments != null) {
removeUnnecessaryData();
}
}
