GoslinParserEventHandler.java
/*
* Copyright 2021 Dominik Kopczynski, Nils Hoffmann.
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*/
package org.lifstools.jgoslin.parser;
import org.lifstools.jgoslin.domain.Adduct;
import org.lifstools.jgoslin.domain.LipidFaBondType;
import org.lifstools.jgoslin.domain.LipidLevel;
import org.lifstools.jgoslin.domain.LipidException;
import org.lifstools.jgoslin.domain.KnownFunctionalGroups;
import org.lifstools.jgoslin.domain.LipidParsingException;
import org.lifstools.jgoslin.domain.FattyAcid;
import org.lifstools.jgoslin.domain.DoubleBonds;
import org.lifstools.jgoslin.domain.Headgroup;
import org.lifstools.jgoslin.domain.Cycle;
import org.lifstools.jgoslin.domain.Elements;
import org.lifstools.jgoslin.domain.FunctionalGroup;
import org.lifstools.jgoslin.domain.LipidAdduct;
import java.util.ArrayList;
import java.util.Arrays;
import java.util.HashMap;
import java.util.Map;
import static java.util.Map.entry;
import java.util.TreeMap;
import org.lifstools.jgoslin.domain.Element;
/**
* Event handler implementation for the {@link GoslinParser}.
*
* @author Dominik Kopczynski
* @author Nils Hoffmann
*/
public class GoslinParserEventHandler extends LipidBaseParserEventHandler {
private int dbPosition;
private String dbCistrans;
private char plasmalogen;
private String mediatorFunction;
private final ArrayList<Integer> mediatorFunctionPositions = new ArrayList<>();
private boolean mediatorSuffix;
private Element heavyElement;
private int heavyElementNumber;
private final static Map<String, Integer> MEDIATOR_FA = Map.of(
"H", 17, "O", 18, "E", 20, "Do", 22);
private final static Map<String, Integer> MEDIATOR_DB = Map.of(
"M", 1, "D", 2, "Tr", 3, "T", 4, "P", 5, "H", 6);
/**
* Create a new {@code GoslinParserEventHandler}.
*
* @param knownFunctionalGroups the known functional groups
*/
public GoslinParserEventHandler(KnownFunctionalGroups knownFunctionalGroups) {
super(knownFunctionalGroups);
try {
registeredEvents = Map.ofEntries(
entry("lipid_pre_event", this::resetParser),
entry("lipid_post_event", this::buildLipid),
entry("hg_cl_pre_event", this::setHeadGroupName),
entry("hg_mlcl_pre_event", this::setHeadGroupName),
entry("hg_pl_pre_event", this::setHeadGroupName),
entry("hg_lpl_pre_event", this::setHeadGroupName),
entry("hg_lsl_pre_event", this::setHeadGroupName),
entry("hg_so_lsl_pre_event", this::setHeadGroupName),
entry("hg_dsl_pre_event", this::setHeadGroupName),
entry("st_pre_event", this::setHeadGroupName),
entry("hg_ste_pre_event", this::setHeadGroupName),
entry("hg_stes_pre_event", this::setHeadGroupName),
entry("hg_mgl_pre_event", this::setHeadGroupName),
entry("hg_dgl_pre_event", this::setHeadGroupName),
entry("hg_sgl_pre_event", this::setHeadGroupName),
entry("hg_tgl_pre_event", this::setHeadGroupName),
entry("hg_dlcl_pre_event", this::setHeadGroupName),
entry("hg_sac_di_pre_event", this::setHeadGroupName),
entry("hg_sac_f_pre_event", this::setHeadGroupName),
entry("hg_tpl_pre_event", this::setHeadGroupName),
entry("gl_species_pre_event", this::setSpeciesLevel),
entry("pl_species_pre_event", this::setSpeciesLevel),
entry("sl_species_pre_event", this::setSpeciesLevel),
entry("fa2_unsorted_pre_event", this::setMolecularSubspeciesLevel),
entry("fa3_unsorted_pre_event", this::setMolecularSubspeciesLevel),
entry("fa4_unsorted_pre_event", this::setMolecularSubspeciesLevel),
entry("slbpa_pre_event", this::setMolecularSubspeciesLevel),
entry("dlcl_pre_event", this::setMolecularSubspeciesLevel),
entry("mlcl_pre_event", this::setMolecularSubspeciesLevel),
entry("lcb_pre_event", this::newLcb),
entry("lcb_post_event", this::cleanLcb),
entry("fa_pre_event", this::newFa),
entry("fa_post_event", this::appendFa),
entry("db_single_position_pre_event", this::setIsomericLevel),
entry("db_single_position_post_event", this::addDbPosition),
entry("db_position_number_pre_event", this::addDbPositionNumber),
entry("cistrans_pre_event", this::addCistrans),
entry("ether_pre_event", this::addEther),
entry("old_hydroxyl_pre_event", this::addOldHydroxyl),
entry("db_count_pre_event", this::addDoubleBonds),
entry("carbon_pre_event", this::addCarbon),
entry("hydroxyl_pre_event", this::addHydroxyl),
entry("adduct_info_pre_event", this::newAdduct),
entry("adduct_pre_event", this::addAdduct),
entry("charge_pre_event", this::addCharge),
entry("charge_sign_pre_event", this::addChargeSign),
entry("lpl_pre_event", this::setMolecularSubspeciesLevel),
entry("plasmalogen_pre_event", this::setPlasmalogen),
entry("mediator_pre_event", this::setMediator),
entry("mediator_post_event", this::addMediator),
entry("unstructured_mediator_pre_event", this::setUnstructuredMediator),
entry("trivial_mediator_pre_event", this::setTrivialMediator),
entry("mediator_carbon_pre_event", this::setMediatorCarbon),
entry("mediator_db_pre_event", this::setMediatorDB),
entry("mediator_mono_functions_pre_event", this::setMediatorFunction),
entry("mediator_di_functions_pre_event", this::setMediatorFunction),
entry("mediator_position_pre_event", this::setMediatorFunctionPosition),
entry("mediator_functional_group_post_event", this::addMediatorFunction),
entry("mediator_suffix_pre_event", this::addMediatorSuffix),
entry("mediator_tetranor_pre_event", this::setMediatorTetranor),
entry("isotope_pair_pre_event", this::newAdduct),
entry("isotope_element_pre_event", this::setHeavyDElement),
entry("isotope_number_pre_event", this::setHeavyDNumber),
entry("heavy_pre_event", this::newAdduct),
entry("adduct_heavy_element_pre_event", this::setHeavyElement),
entry("adduct_heavy_number_pre_event", this::setHeavyNumber),
entry("adduct_heavy_component_post_event", this::addHeavyComponent)
);
} catch (Exception e) {
throw new LipidParsingException("Cannot initialize GoslinParserEventHandler");
}
}
@Override
protected void resetParser(TreeNode node) {
content = null;
level = LipidLevel.FULL_STRUCTURE;
headGroup = "";
lcb = null;
faList.clear();
currentFa = null;
adduct = null;
dbPosition = 0;
dbCistrans = "";
plasmalogen = '\0';
mediatorFunction = "";
mediatorFunctionPositions.clear();
mediatorSuffix = false;
useHeadGroup = false;
headgroupDecorators.clear();
heavyElement = Element.C;
heavyElementNumber = 0;
}
private void setHeadGroupName(TreeNode node) {
headGroup = node.getText();
}
private void setSpeciesLevel(TreeNode node) {
setLipidLevel(LipidLevel.SPECIES);
}
private void setIsomericLevel(TreeNode node) {
dbPosition = 0;
dbCistrans = "";
}
private void addDbPosition(TreeNode node) {
if (currentFa != null) {
currentFa.getDoubleBonds().getDoubleBondPositions().put(dbPosition, dbCistrans);
if (!dbCistrans.equals("E") && !dbCistrans.equals("Z")) {
setLipidLevel(LipidLevel.STRUCTURE_DEFINED);
}
}
}
private void setPlasmalogen(TreeNode node) {
plasmalogen = node.getText().toUpperCase().charAt(0);
}
private void addDbPositionNumber(TreeNode node) {
dbPosition = Integer.valueOf(node.getText());
}
private void addCistrans(TreeNode node) {
dbCistrans = node.getText();
}
private void setMolecularSubspeciesLevel(TreeNode node) {
setLipidLevel(LipidLevel.MOLECULAR_SPECIES);
}
private void newFa(TreeNode node) {
LipidFaBondType lipid_FA_bond_type = LipidFaBondType.ESTER;
currentFa = new FattyAcid("FA", 2, null, null, lipid_FA_bond_type, knownFunctionalGroups);
}
private void newLcb(TreeNode node) {
lcb = new FattyAcid("LCB", knownFunctionalGroups);
lcb.setType(LipidFaBondType.LCB_REGULAR);
currentFa = lcb;
setLipidLevel(LipidLevel.STRUCTURE_DEFINED);
}
private void cleanLcb(TreeNode node) {
if (currentFa.getDoubleBonds().getDoubleBondPositions().isEmpty() && currentFa.getDoubleBonds().getNumDoubleBonds() > 0) {
setLipidLevel(LipidLevel.SN_POSITION);
}
currentFa = null;
}
private void appendFa(TreeNode node) {
if (currentFa.getLipidFaBondType() == LipidFaBondType.ETHER_UNSPECIFIED) {
throw new LipidException("Lipid with unspecified ether bond cannot be treated properly.");
}
if (currentFa.getDoubleBonds().getDoubleBondPositions().isEmpty() && currentFa.getDoubleBonds().getNumDoubleBonds() > 0) {
setLipidLevel(LipidLevel.SN_POSITION);
}
if (currentFa.getDoubleBonds().getNumDoubleBonds() < 0) {
throw new LipidException("Double bond count does not match with number of double bond positions");
}
faList.add(currentFa);
if (headGroup.compareTo("Sa") == 0 || headGroup.compareTo("So") == 0 || headGroup.compareTo("S1P") == 0 || headGroup.compareTo("Sa1P") == 0){
FunctionalGroup functional_group = knownFunctionalGroups.get("OH");
if (headGroup.compareTo("Sa") == 0 || headGroup.compareTo("So") == 0){
functional_group.setCount(2);
currentFa.setLipidFaBondType(LipidFaBondType.LCB_EXCEPTION);
}
else {
functional_group.setCount(1);
currentFa.setLipidFaBondType(LipidFaBondType.LCB_REGULAR);
}
if (!currentFa.getFunctionalGroupsInternal().containsKey("OH")) {
currentFa.getFunctionalGroupsInternal().put("OH", new ArrayList<>());
}
currentFa.getFunctionalGroupsInternal().get("OH").add(functional_group);
}
currentFa = null;
}
private void buildLipid(TreeNode node) {
if (lcb != null) {
faList.add(0, lcb);
lcb = null;
currentFa = null;
}
if (plasmalogen != '\0' && faList.size() > 0 && lcb == null) {
faList.get(0).setLipidFaBondType(plasmalogen == 'O' ? LipidFaBondType.ETHER_PLASMANYL : LipidFaBondType.ETHER_PLASMENYL);
}
Headgroup headgroup = prepareHeadgroupAndChecks();
LipidAdduct lipid = new LipidAdduct(assembleLipid(headgroup), adduct);
content = lipid;
}
private void addEther(TreeNode node) {
String ether = node.getText();
if (ether.equals("a")) {
currentFa.setLipidFaBondType(LipidFaBondType.ETHER_PLASMANYL);
} else if (ether.equals("p")) {
currentFa.setLipidFaBondType(LipidFaBondType.ETHER_PLASMENYL);
currentFa.getDoubleBonds().setNumDoubleBonds(Math.max(0, currentFa.getDoubleBonds().getNumDoubleBonds() - 1));
}
plasmalogen = '\0';
}
private void addOldHydroxyl(TreeNode node) {
String old_hydroxyl = node.getText();
int num_h = 0;
if (old_hydroxyl.equals("d")) {
num_h = 2;
} else if (old_hydroxyl.equals("t")) {
num_h = 3;
}
if (spRegularLcb()) {
num_h -= 1;
}
FunctionalGroup functional_group = knownFunctionalGroups.get("OH");
functional_group.setCount(num_h);
if (!currentFa.getFunctionalGroupsInternal().containsKey("OH")) {
currentFa.getFunctionalGroupsInternal().put("OH", new ArrayList<>());
}
currentFa.getFunctionalGroupsInternal().get("OH").add(functional_group);
}
private void addDoubleBonds(TreeNode node) {
currentFa.getDoubleBonds().setNumDoubleBonds(Integer.valueOf(node.getText()));
}
private void addCarbon(TreeNode node) {
currentFa.setNumCarbon(Integer.valueOf(node.getText()));
}
private void addHydroxyl(TreeNode node) {
int num_h = Integer.valueOf(node.getText());
if (spRegularLcb()) {
num_h -= 1;
}
if (num_h <= 0) return;
FunctionalGroup functional_group = knownFunctionalGroups.get("OH");
functional_group.setCount(num_h);
if (!currentFa.getFunctionalGroupsInternal().containsKey("OH")) {
currentFa.getFunctionalGroupsInternal().put("OH", new ArrayList<>());
}
currentFa.getFunctionalGroupsInternal().get("OH").add(functional_group);
setLipidLevel(LipidLevel.STRUCTURE_DEFINED);
}
private void newAdduct(TreeNode node) {
if (adduct == null) adduct = new Adduct("", "");
}
private void addAdduct(TreeNode node) {
adduct.setAdductString(node.getText());
}
private void addCharge(TreeNode node) {
adduct.setCharge(Integer.valueOf(node.getText()));
}
private void addChargeSign(TreeNode node) {
String sign = node.getText();
if (sign.equals("+")) {
adduct.setChargeSign(1);
} else if (sign.equals("-")) {
adduct.setChargeSign(-1);
}
if (adduct.getCharge() == 0) adduct.setCharge(1);
}
private void setMediator(TreeNode node) {
headGroup = "FA";
currentFa = new FattyAcid("FA", knownFunctionalGroups);
faList.add(currentFa);
setLipidLevel(LipidLevel.STRUCTURE_DEFINED);
}
private void setUnstructuredMediator(TreeNode node) {
headGroup = node.getText();
useHeadGroup = true;
faList.clear();
}
private void setMediatorTetranor(TreeNode node) {
currentFa.setNumCarbon(currentFa.getNumCarbon() - 4);
}
private void setMediatorCarbon(TreeNode node) {
currentFa.setNumCarbon(currentFa.getNumCarbon() + MEDIATOR_FA.get(node.getText()));
}
private void setMediatorDB(TreeNode node) {
currentFa.getDoubleBonds().setNumDoubleBonds(MEDIATOR_DB.get(node.getText()));
}
private void setMediatorFunction(TreeNode node) {
mediatorFunction = node.getText();
}
private void setMediatorFunctionPosition(TreeNode node) {
mediatorFunctionPositions.add(node.getInt());
}
private void addMediatorFunction(TreeNode node) {
FunctionalGroup functionalGroup = null;
String fg = "";
if (mediatorFunction.equals("H")) {
functionalGroup = knownFunctionalGroups.get("OH");
fg = "OH";
if (mediatorFunctionPositions.size() > 0) {
functionalGroup.setPosition(mediatorFunctionPositions.get(0));
}
} else if (mediatorFunction.equals("Oxo")) {
functionalGroup = knownFunctionalGroups.get("oxo");
fg = "oxo";
if (mediatorFunctionPositions.size() > 0) {
functionalGroup.setPosition(mediatorFunctionPositions.get(0));
}
} else if (mediatorFunction.equals("Hp")) {
functionalGroup = knownFunctionalGroups.get("OOH");
fg = "OOH";
if (mediatorFunctionPositions.size() > 0) {
functionalGroup.setPosition(mediatorFunctionPositions.get(0));
}
} else if (mediatorFunction.equals("E") || mediatorFunction.equals("Ep")) {
functionalGroup = knownFunctionalGroups.get("Ep");
fg = "Ep";
if (mediatorFunctionPositions.size() > 0) {
functionalGroup.setPosition(mediatorFunctionPositions.get(0));
}
} else if (mediatorFunction.equals("DH") || mediatorFunction.equals("DiH") || mediatorFunction.equals("diH")) {
functionalGroup = knownFunctionalGroups.get("OH");
fg = "OH";
if (mediatorFunctionPositions.size() > 0) {
functionalGroup.setPosition(mediatorFunctionPositions.get(0));
FunctionalGroup functionalGroup2 = knownFunctionalGroups.get("OH");
functionalGroup2.setPosition(mediatorFunctionPositions.get(1));
currentFa.getFunctionalGroupsInternal().put("OH", new ArrayList<>());
currentFa.getFunctionalGroupsInternal().get("OH").add(functionalGroup2);
}
}
if (!currentFa.getFunctionalGroupsInternal().containsKey(fg)) {
currentFa.getFunctionalGroupsInternal().put(fg, new ArrayList<>());
}
currentFa.getFunctionalGroupsInternal().get(fg).add(functionalGroup);
}
private void setTrivialMediator(TreeNode node) {
headGroup = "FA";
switch (node.getText()) {
case "Palmitic acid":
currentFa = new FattyAcid("FA", 16, knownFunctionalGroups);
break;
case "Linoleic acid":
currentFa = new FattyAcid("FA", 18, new DoubleBonds(2), knownFunctionalGroups);
break;
case "AA":
currentFa = new FattyAcid("FA", 20, new DoubleBonds(4), knownFunctionalGroups);
break;
case "ALA":
currentFa = new FattyAcid("FA", 18, new DoubleBonds(3), knownFunctionalGroups);
break;
case "EPA":
currentFa = new FattyAcid("FA", 20, new DoubleBonds(5), knownFunctionalGroups);
break;
case "DHA":
currentFa = new FattyAcid("FA", 22, new DoubleBonds(6), knownFunctionalGroups);
break;
case "LTB4": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
f1.setPosition(5);
f2.setPosition(12);
DoubleBonds db = new DoubleBonds(new TreeMap<>(Map.of(6, "Z", 8, "E", 10, "E", 14, "Z")));
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1, f2))));
currentFa = new FattyAcid("FA", 20, db, fg, knownFunctionalGroups);
}
break;
case "Resolvin D3": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
f1.setPosition(4);
f2.setPosition(11);
f3.setPosition(17);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1, f2, f3))));
currentFa = new FattyAcid("FA", 22, new DoubleBonds(6), fg, knownFunctionalGroups);
}
break;
case "Maresin 1": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
f1.setPosition(4);
f2.setPosition(14);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1, f2))));
currentFa = new FattyAcid("FA", 22, new DoubleBonds(6), fg, knownFunctionalGroups);
}
break;
case "Resolvin D2": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
f1.setPosition(4);
f2.setPosition(16);
f3.setPosition(17);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1, f2, f3))));
currentFa = new FattyAcid("FA", 22, new DoubleBonds(6), fg, knownFunctionalGroups);
}
break;
case "Resolvin D5": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
f1.setPosition(7);
f2.setPosition(17);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1, f2))));
currentFa = new FattyAcid("FA", 22, new DoubleBonds(6), fg, knownFunctionalGroups);
}
break;
case "Resolvin D1": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
f1.setPosition(7);
f2.setPosition(8);
f3.setPosition(17);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1, f2, f3))));
currentFa = new FattyAcid("FA", 22, new DoubleBonds(6), fg, knownFunctionalGroups);
}
break;
case "TXB1": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
FunctionalGroup f4 = knownFunctionalGroups.get("oxy");
f1.setPosition(15);
f2.setPosition(9);
f3.setPosition(11);
f4.setPosition(11);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f2, f3)), "oxo", new ArrayList<>(Arrays.asList(f4))));
Cycle cy = new Cycle(5, 8, 12, fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(1), fg, knownFunctionalGroups);
}
break;
case "TXB2": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
FunctionalGroup f4 = knownFunctionalGroups.get("oxy");
f1.setPosition(15);
f2.setPosition(9);
f3.setPosition(11);
f4.setPosition(11);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f2, f3)), "oxy", new ArrayList<>(Arrays.asList(f4))));
Cycle cy = new Cycle(5, 8, 12, fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(2), fg, knownFunctionalGroups);
}
break;
case "TXB3": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
FunctionalGroup f4 = knownFunctionalGroups.get("oxy");
f1.setPosition(15);
f2.setPosition(9);
f3.setPosition(11);
f4.setPosition(11);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f2, f3)), "oxy", new ArrayList<>(Arrays.asList(f4))));
Cycle cy = new Cycle(5, 8, 12, fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(3), fg, knownFunctionalGroups);
}
break;
case "PGF2alpha": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
f1.setPosition(15);
f2.setPosition(9);
f3.setPosition(11);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f2, f3))));
Cycle cy = new Cycle(5, 8, 12, fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(2), fg, knownFunctionalGroups);
}
break;
case "PGD2": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
FunctionalGroup f3 = knownFunctionalGroups.get("oxo");
f1.setPosition(15);
f2.setPosition(9);
f3.setPosition(11);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f2)), "oxo", new ArrayList<>(Arrays.asList(f3))));
Cycle cy = new Cycle(5, 8, 12, fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(2), fg, knownFunctionalGroups);
}
break;
case "PGE2": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("oxo");
FunctionalGroup f3 = knownFunctionalGroups.get("OH");
f1.setPosition(15);
f2.setPosition(9);
f3.setPosition(11);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f3)), "oxo", new ArrayList<>(Arrays.asList(f2))));
Cycle cy = new Cycle(5, 8, 12, fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(2), fg, knownFunctionalGroups);
}
break;
case "PGB2": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("OH");
f1.setPosition(15);
f2.setPosition(9);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f2))));
Cycle cy = new Cycle(5, 8, 12, new DoubleBonds(1), fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(2), fg, knownFunctionalGroups);
}
break;
case "15d-PGJ2": {
FunctionalGroup f1 = knownFunctionalGroups.get("OH");
FunctionalGroup f2 = knownFunctionalGroups.get("oxo");
f1.setPosition(15);
f2.setPosition(11);
HashMap<String, ArrayList<FunctionalGroup>> fgc = new HashMap<>(Map.of("oxo", new ArrayList<>(Arrays.asList(f2))));
Cycle cy = new Cycle(5, 8, 12, new DoubleBonds(1), fgc, knownFunctionalGroups);
HashMap<String, ArrayList<FunctionalGroup>> fg = new HashMap<>(Map.of("OH", new ArrayList<>(Arrays.asList(f1)), "cy", new ArrayList<>(Arrays.asList(cy))));
currentFa = new FattyAcid("FA", 20, new DoubleBonds(3), fg, knownFunctionalGroups);
}
break;
}
faList.clear();
faList.add(currentFa);
mediatorSuffix = true;
}
private void addMediatorSuffix(TreeNode node) {
mediatorSuffix = true;
}
private void addMediator(TreeNode node) {
if (!mediatorSuffix) {
currentFa.getDoubleBonds().setNumDoubleBonds(currentFa.getDoubleBonds().getNumDoubleBonds() - 1);
}
}
private void setHeavyDElement(TreeNode node) {
adduct.getHeavyElements().put(Element.H2, 1);
}
private void setHeavyDNumber(TreeNode node) {
adduct.getHeavyElements().put(Element.H2, node.getInt());
}
private void setHeavyElement(TreeNode node) {
heavyElement = Elements.HEAVY_ELEMENT_TABLE.get(node.getText());
heavyElementNumber = 1;
}
private void setHeavyNumber(TreeNode node) {
heavyElementNumber = node.getInt();
}
private void addHeavyComponent(TreeNode node) {
adduct.getHeavyElements().put(heavyElement, adduct.getHeavyElements().get(heavyElement) + heavyElementNumber);
}
}