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Jmol: an open-source Java viewer for chemical structures in 3D
package org.jmol.modelsetbio;
import java.util.Hashtable;
import java.util.Map;
import javajs.util.AU;
import javajs.util.Lst;
import javajs.util.P3;
import javajs.util.PT;
import javajs.util.SB;
import org.jmol.api.Interface;
import org.jmol.api.JmolAnnotationParser;
import org.jmol.c.STR;
import org.jmol.java.BS;
import org.jmol.modelset.Atom;
import org.jmol.modelset.Bond;
import org.jmol.modelset.Group;
import org.jmol.modelset.Model;
import org.jmol.modelset.ModelSet;
import org.jmol.modelset.Structure;
import org.jmol.script.T;
import org.jmol.util.BSUtil;
import org.jmol.util.Edge;
import org.jmol.util.Escape;
import org.jmol.util.Logger;
import org.jmol.viewer.Viewer;
public class BioModelSet {
// general methods
private Viewer vwr;
private ModelSet ms;
private BioExt ext;
private Map[] unitIdSets;
BioExt getBioExt() {
return (ext == null ? (ext = ((BioExt) Interface.getInterface(
"org.jmol.modelsetbio.BioExt", vwr, "script"))).set(vwr, vwr.ms) : ext);
}
public BioModelSet set(Viewer vwr, ModelSet ms) {
this.vwr = vwr;
this.ms = ms;
unitIdSets = null;
if (ext != null)
ext.set(vwr, ms);
return this;
}
/**
* only for base models, not trajectories
*
* @param bsA
* @param bsB
* @param vHBonds
* will be null for autobonding
* @param nucleicOnly
* @param nMax
* @param dsspIgnoreHydrogens
* @param bsHBonds
* @param dsspVersion
* 1 or 2
*/
public void calcAllRasmolHydrogenBonds(BS bsA, BS bsB, Lst vHBonds,
boolean nucleicOnly, int nMax,
boolean dsspIgnoreHydrogens,
BS bsHBonds, int dsspVersion) {
Model[] am = ms.am;
if (vHBonds == null) {
// autobond -- clear all hydrogen bonds
BS bsAtoms = bsA;
if (bsB != null && !bsA.equals(bsB))
(bsAtoms = BSUtil.copy(bsA)).or(bsB);
BS bsDelete = new BS();
BS bsOK = new BS();
Model[] models = ms.am;
Bond[] bonds = ms.bo;
for (int i = ms.bondCount; --i >= 0;) {
Bond bond = bonds[i];
if ((bond.order & Edge.BOND_H_CALC_MASK) == 0)
continue;
// trajectory atom .mi will be pointing to their trajectory;
// here we check to see if their base model is this model
if (bsAtoms.get(bond.atom1.i))
bsDelete.set(i);
else
bsOK.set(models[bond.atom1.mi].trajectoryBaseIndex);
}
for (int i = ms.mc; --i >= 0;)
if (models[i].isBioModel)
models[i].hasRasmolHBonds = bsOK.get(i);
if (bsDelete.nextSetBit(0) >= 0)
ms.deleteBonds(bsDelete, false);
}
for (int i = ms.mc; --i >= 0;)
if (am[i].isBioModel && !ms.isTrajectorySubFrame(i))
((BioModel) am[i]).getRasmolHydrogenBonds(bsA, bsB, vHBonds,
nucleicOnly, nMax, dsspIgnoreHydrogens, bsHBonds, dsspVersion);
}
public void calcSelectedMonomersCount() {
BS bsSelected = vwr.bsA();
for (int i = ms.mc; --i >= 0;)
if (ms.am[i].isBioModel) {
BioModel m = (BioModel) ms.am[i];
for (int j = m.bioPolymerCount; --j >= 0;)
m.bioPolymers[j].calcSelectedMonomersCount(bsSelected);
}
}
public void calculateAllPolymers(Group[] groups, int groupCount,
int baseGroupIndex, BS modelsExcluded) {
boolean checkConnections = !vwr.getBoolean(T.pdbsequential);
if (groupCount < 0)
groupCount = groups.length;
if (modelsExcluded != null)
for (int j = 0; j < groupCount; ++j) {
Group group = groups[j];
if (group instanceof Monomer) {
if (((Monomer) group).bioPolymer != null
&& (!modelsExcluded.get(group.chain.model.modelIndex)))
((Monomer) group).setBioPolymer(null, -1);
}
}
for (int i = 0, mc = ms.mc; i < mc; i++)
if ((modelsExcluded == null || !modelsExcluded.get(i))
&& ms.am[i].isBioModel) {
for (int pt = 0, j = baseGroupIndex; j < groupCount; ++j, pt++) {
Group g = groups[j];
Model model = g.getModel();
if (!model.isBioModel || !(g instanceof Monomer))
continue;
boolean doCheck = checkConnections
&& !ms.isJmolDataFrameForModel(ms.at[g.firstAtomIndex].mi);
BioPolymer bp = (((Monomer) g).bioPolymer == null ? BioResolver
.allocateBioPolymer(groups, j, doCheck, pt) : null);
if (bp == null || bp.monomerCount == 0)
continue;
int n = ((BioModel) model).addBioPolymer(bp);
j += n - 1;
pt += n - 1;
}
}
}
public String calculateAllStructuresExcept(BS alreadyDefined, boolean asDSSP,
boolean doReport,
boolean dsspIgnoreHydrogen,
boolean setStructure,
boolean includeAlpha, int version) {
String ret = "";
BS bsModels = BSUtil.copyInvert(alreadyDefined, ms.mc);
//working here -- testing reset
//TODO bsModels first for not setStructure, after that for setstructure....
if (setStructure)
setAllDefaultStructure(bsModels);
for (int i = bsModels.nextSetBit(0); i >= 0; i = bsModels.nextSetBit(i + 1))
if (ms.am[i].isBioModel)
ret += ((BioModel) ms.am[i]).calculateStructures(asDSSP, doReport,
dsspIgnoreHydrogen, setStructure, includeAlpha, version);
if (setStructure)
ms.setStructureIndexes();
return ret;
}
public String calculateAllStuctures(BS bsAtoms, boolean asDSSP,
boolean doReport,
boolean dsspIgnoreHydrogen,
boolean setStructure, int version) {
BS bsAllAtoms = new BS();
BS bsModelsExcluded = BSUtil.copyInvert(modelsOf(bsAtoms, bsAllAtoms),
ms.mc);
if (!setStructure)
return ms.calculateStructuresAllExcept(bsModelsExcluded, asDSSP,
doReport, dsspIgnoreHydrogen, false, false, version);
ms.recalculatePolymers(bsModelsExcluded);
String ret = ms.calculateStructuresAllExcept(bsModelsExcluded, asDSSP,
doReport, dsspIgnoreHydrogen, true, false, version);
vwr.shm.resetBioshapes(bsAllAtoms);
ms.setStructureIndexes();
return ret;
}
public void calculateStraightnessAll() {
getBioExt().calculateStraightnessAll();
}
public int calculateStruts(BS bs1, BS bs2) {
return getBioExt().calculateAllstruts(vwr, ms, bs1, bs2);
}
public String getAllDefaultStructures(BS bsAtoms, BS bsModified) {
BS bsModels = modelsOf(bsAtoms, bsModified);
SB ret = new SB();
for (int i = bsModels.nextSetBit(0); i >= 0; i = bsModels.nextSetBit(i + 1))
if (ms.am[i].isBioModel && ((BioModel) ms.am[i]).defaultStructure != null)
ret.append(((BioModel) ms.am[i]).defaultStructure);
return ret.toString();
}
public Map getAllHeteroList(int modelIndex) {
Map htFull = new Hashtable();
boolean ok = false;
for (int i = ms.mc; --i >= 0;)
if (modelIndex < 0 || i == modelIndex) {
@SuppressWarnings("unchecked")
Map ht = (Map) ms
.getInfo(i, "hetNames");
if (ht == null)
continue;
ok = true;
for (Map.Entry entry : ht.entrySet()) {
String key = entry.getKey();
htFull.put(key, entry.getValue());
}
}
return (ok ? htFull : null);
}
public void getAllPolymerInfo(BS bs,
Map>> info) {
getBioExt().getAllPolymerInfo(bs, info);
}
public void getAllPolymerPointsAndVectors(BS bs, Lst vList,
boolean isTraceAlpha,
float sheetSmoothing) {
for (int i = 0; i < ms.mc; ++i)
if (ms.am[i].isBioModel) {
BioModel m = (BioModel) ms.am[i];
int last = Integer.MAX_VALUE - 1;
for (int ip = 0; ip < m.bioPolymerCount; ip++)
last = m.bioPolymers[ip].getPolymerPointsAndVectors(last, bs, vList,
isTraceAlpha, sheetSmoothing);
}
}
public BS getAllSequenceBits(String specInfo, BS bsAtoms, BS bsResult) {
if (specInfo.length() > 0) {
if (bsAtoms == null)
bsAtoms = vwr.getAllAtoms();
if (specInfo.indexOf('|') < specInfo.lastIndexOf('|'))
return getAllUnitIds(specInfo, bsAtoms, bsResult);
Model[] am = ms.am;
for (int i = ms.mc; --i >= 0;)
if (am[i].isBioModel) {
BioModel m = (BioModel) am[i];
int lenInfo = specInfo.length();
for (int ip = 0; ip < m.bioPolymerCount; ip++) {
String sequence = m.bioPolymers[ip].getSequence();
int j = -1;
while ((j = sequence.indexOf(specInfo, ++j)) >= 0)
m.bioPolymers[ip].getPolymerSequenceAtoms(j, lenInfo, bsAtoms,
bsResult);
}
}
}
return bsResult;
}
public BS getAtomBitsBS(int tokType, BS bsInfo, BS bs) {
// this first set does not assume sequential order in the file
Atom[] at = ms.at;
int ac = ms.ac;
int i = 0;
Group g;
switch (tokType) {
case T.helix: // WITHIN -- not ends
case T.sheet: // WITHIN -- not ends
STR type = (tokType == T.helix ? STR.HELIX : STR.SHEET);
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isWithinStructure(type))
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
case T.carbohydrate:
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isCarbohydrate())
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
case T.dna:
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isDna())
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
case T.nucleic:
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isNucleic())
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
case T.protein:
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isProtein())
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
case T.purine:
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isPurine())
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
case T.pyrimidine:
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isPyrimidine())
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
case T.rna:
for (i = ac; --i >= 0;) {
if ((g = at[i].group).isRna())
g.setAtomBits(bs);
i = g.firstAtomIndex;
}
break;
}
if (i < 0)
return bs;
// these next assume sequential position in the file
// speeding delivery -- Jmol 11.9.24
// TODO WHAT ABOUT MUTATED?
int i0 = bsInfo.nextSetBit(0);
if (i0 < 0)
return bs;
i = 0;
switch (tokType) {
case T.polymer:
// within(polymer,...)
for (i = i0; i >= 0; i = bsInfo.nextSetBit(i + 1)) {
int iPolymer = at[i].group.getBioPolymerIndexInModel();
if (iPolymer >= 0)
((Monomer) at[i].group).bioPolymer.setAtomBitsAndClear(bs, bsInfo);
}
break;
case T.structure:
// within(structure,...)
for (i = i0; i >= 0; i = bsInfo.nextSetBit(i + 1)) {
Structure structure = at[i].group.getStructure();
if (structure != null)
structure.setAtomBitsAndClear(bs, bsInfo);
}
break;
}
if (i == 0)
Logger.error("MISSING getAtomBits entry for " + T.nameOf(tokType));
return bs;
}
public BS getAtomBitsStr(int tokType, String specInfo, BS bs) {
switch (tokType) {
default:
return new BS();
case T.domains:
return getAnnotationBits("domains", T.domains, specInfo);
case T.validation:
return getAnnotationBits("validation", T.validation, specInfo);
// case T.annotations:
// TODO -- generalize this
case T.rna3d:
return getAnnotationBits("rna3d", T.rna3d, specInfo);
case T.basepair:
String s = specInfo;
bs = new BS();
return (s.length() % 2 != 0 ? bs : ms.getAtomBitsMDa(T.group,
getAllBasePairBits(s), bs));
case T.dssr:
return getAnnotationBits("dssr", T.dssr, specInfo);
case T.sequence:
return getAllSequenceBits(specInfo, null, bs);
}
}
/**
* @param modelIndex
* @return number of polymers
*/
public int getBioPolymerCountInModel(int modelIndex) {
if (modelIndex < 0) {
int polymerCount = 0;
for (int i = ms.mc; --i >= 0;)
if (!ms.isTrajectorySubFrame(i) && ms.am[i].isBioModel)
polymerCount += ((BioModel) ms.am[i]).getBioPolymerCount();
return polymerCount;
}
return (ms.isTrajectorySubFrame(modelIndex)
|| !ms.am[modelIndex].isBioModel ? 0 : ((BioModel) ms.am[modelIndex])
.getBioPolymerCount());
}
public String getFullProteinStructureState(BS bsAtoms, int mode) {
boolean taintedOnly = (mode == T.all);
if (taintedOnly && !ms.proteinStructureTainted)
return "";
boolean scriptMode = (mode == T.state || mode == T.all);
Atom[] atoms = ms.at;
int at0 = (bsAtoms == null ? 0 : bsAtoms.nextSetBit(0));
if (at0 < 0)
return "";
if (bsAtoms != null && mode == T.ramachandran) {
bsAtoms = BSUtil.copy(bsAtoms);
for (int i = ms.ac; --i >= 0;)
if (Float.isNaN(atoms[i].group.getGroupParameter(T.phi))
|| Float.isNaN(atoms[i].group.getGroupParameter(T.psi)))
bsAtoms.clear(i);
}
int at1 = (bsAtoms == null ? ms.ac : bsAtoms.length()) - 1;
int im0 = atoms[at0].mi;
int im1 = atoms[at1].mi;
Lst lstStr = new Lst();
Map map = new Hashtable();
SB cmd = new SB();
for (int im = im0; im <= im1; im++) {
if (!ms.am[im].isBioModel)
continue;
BioModel m = (BioModel) ms.am[im];
if (taintedOnly && !m.structureTainted)
continue;
BS bsA = new BS();
bsA.or(m.bsAtoms);
bsA.andNot(m.bsAtomsDeleted);
int i0 = bsA.nextSetBit(0);
if (i0 < 0)
continue;
if (scriptMode) {
cmd.append(" structure none ")
.append(
Escape.eBS(ms.getModelAtomBitSetIncludingDeleted(im, false)))
.append(" \t# model=" + ms.getModelNumberDotted(im))
.append(";\n");
}
ProteinStructure ps;
for (int i = i0; i >= 0; i = bsA.nextSetBit(i + 1)) {
Atom a = atoms[i];
if (!(a.group instanceof AlphaMonomer)
|| (ps = ((AlphaMonomer) a.group).proteinStructure) == null
|| map.containsKey(ps))
continue;
lstStr.addLast(ps);
map.put(ps, Boolean.TRUE);
}
}
getStructureLines(bsAtoms, cmd, lstStr, STR.HELIX, scriptMode, mode);
getStructureLines(bsAtoms, cmd, lstStr, STR.SHEET, scriptMode, mode);
getStructureLines(bsAtoms, cmd, lstStr, STR.TURN, scriptMode, mode);
return cmd.toString();
}
public BS getGroupsWithinAll(int nResidues, BS bs) {
BS bsResult = new BS();
BS bsCheck = ms.getIterativeModels(false);
for (int iModel = ms.mc; --iModel >= 0;)
if (bsCheck.get(iModel) && ms.am[iModel].isBioModel) {
BioModel m = (BioModel) ms.am[iModel];
for (int i = m.bioPolymerCount; --i >= 0;)
m.bioPolymers[i].getRangeGroups(nResidues, bs, bsResult);
}
return bsResult;
}
public BS getIdentifierOrNull(String identifier) {
int len = identifier.length();
int pt = 0;
while (pt < len && PT.isLetter(identifier.charAt(pt)))
++pt;
BS bs = ms.getSpecNameOrNull(identifier.substring(0, pt), false);
if (pt == len)
return bs;
if (bs == null)
bs = new BS();
//
// look for a sequence number or sequence number ^ insertion code
//
int pt0 = pt;
while (pt < len && PT.isDigit(identifier.charAt(pt)))
++pt;
int seqNumber = 0;
try {
seqNumber = Integer.parseInt(identifier.substring(pt0, pt));
} catch (NumberFormatException nfe) {
return null;
}
char insertionCode = ' ';
if (pt < len && identifier.charAt(pt) == '^')
if (++pt < len)
insertionCode = identifier.charAt(pt);
int seqcode = Group.getSeqcodeFor(seqNumber, insertionCode);
BS bsInsert = ms.getSeqcodeBits(seqcode, false);
if (bsInsert == null) {
if (insertionCode != ' ')
bsInsert = ms.getSeqcodeBits(
Character.toUpperCase(identifier.charAt(pt)), false);
if (bsInsert == null)
return null;
pt++;
}
bs.and(bsInsert);
if (pt >= len)
return bs;
if (pt != len - 1)
return null;
// ALA32B (no colon; not ALA32:B)
// old school; not supported for multi-character chains
bs.and(ms.getChainBits(identifier.charAt(pt)));
return bs;
}
public boolean mutate(BS bs, String group, String[] sequence) {
return getBioExt().mutate(vwr, bs, group, sequence);
}
public void recalculateAllPolymers(BS bsModelsExcluded, Group[] groups) {
for (int i = 0; i < ms.mc; i++)
if (ms.am[i].isBioModel && !bsModelsExcluded.get(i))
((BioModel) ms.am[i]).clearBioPolymers();
calculateAllPolymers(groups, -1, 0, bsModelsExcluded);
}
public void recalculatePoints(int modelIndex) {
if (modelIndex < 0) {
for (int i = ms.mc; --i >= 0;)
if (!ms.isTrajectorySubFrame(i) && ms.am[i].isBioModel)
((BioModel) ms.am[i]).recalculateLeadMidpointsAndWingVectors();
return;
}
if (!ms.isTrajectorySubFrame(modelIndex) && ms.am[modelIndex].isBioModel)
((BioModel) ms.am[modelIndex]).recalculateLeadMidpointsAndWingVectors();
}
public void setAllConformation(BS bsAtoms) {
BS bsModels = ms.getModelBS(bsAtoms, false);
for (int i = bsModels.nextSetBit(0); i >= 0; i = bsModels.nextSetBit(i + 1))
if (ms.am[i].isBioModel) {
BioModel m = (BioModel) ms.am[i];
if (m.altLocCount > 0)
for (int j = m.bioPolymerCount; --j >= 0;)
m.bioPolymers[j].setConformation(bsAtoms);
}
}
public void setAllProteinType(BS bs, STR type) {
int monomerIndexCurrent = -1;
int iLast = -1;
BS bsModels = ms.getModelBS(bs, false);
setAllDefaultStructure(bsModels);
Atom[] at = ms.at;
Model[] am = ms.am;
for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
Atom a = at[i];
Group g = a.group;
if (g.isAdded(i) || g.getBioPolymerLength() == 0)
continue;
monomerIndexCurrent = g.setProteinStructureType(type,
iLast == i - 1 ? monomerIndexCurrent : -1);
int modelIndex = a.mi;
ms.proteinStructureTainted = am[modelIndex].structureTainted = true;
iLast = i = g.lastAtomIndex;
}
int[] lastStrucNo = new int[ms.mc];
for (int i = 0; i < ms.ac; i++) {
int modelIndex = at[i].mi;
if (!bsModels.get(modelIndex)) {
i = am[modelIndex].firstAtomIndex + am[modelIndex].act - 1;
continue;
}
Group g = at[i].group;
if (!g.isAdded(i)) {
iLast = g.getStrucNo();
if (iLast < 1000 && iLast > lastStrucNo[modelIndex])
lastStrucNo[modelIndex] = iLast;
i = g.lastAtomIndex;
}
}
for (int i = 0; i < ms.ac; i++) {
int modelIndex = at[i].mi;
if (!bsModels.get(modelIndex)) {
i = am[modelIndex].firstAtomIndex + am[modelIndex].act - 1;
continue;
}
Group g = at[i].group;
if (!g.isAdded(i)) {
i = g.lastAtomIndex;
if (g.getStrucNo() > 1000)
g.setStrucNo(++lastStrucNo[modelIndex]);
}
}
}
public void setAllStructureList(Map structureList) {
for (int iModel = ms.mc; --iModel >= 0;)
if (ms.am[iModel].isBioModel) {
BioModel m = (BioModel) ms.am[iModel];
m.bioPolymers = (BioPolymer[]) AU.arrayCopyObject(m.bioPolymers,
m.bioPolymerCount);
for (int i = m.bioPolymerCount; --i >= 0;) {
BioPolymer bp = m.bioPolymers[i];
if (bp instanceof AminoPolymer)
((AminoPolymer) bp).setStructureList(structureList);
}
}
}
///////////// private ///////////
private BS getAllBasePairBits(String specInfo) {
BS bsA = null;
BS bsB = null;
Lst vHBonds = new Lst();
// this will not use DSSP and will not set structure but will it recalc hbonds for non-nucleics?
if (specInfo.length() == 0) {
bsA = bsB = vwr.getAllAtoms();
calcAllRasmolHydrogenBonds(bsA, bsB, vHBonds, true, 1, false, null, 0);
} else {
for (int i = 0; i < specInfo.length();) {
bsA = ms.getSequenceBits(specInfo.substring(i, ++i), null, new BS());
if (bsA.nextSetBit(0) < 0)
continue;
bsB = ms.getSequenceBits(specInfo.substring(i, ++i), null, new BS());
if (bsB.nextSetBit(0) < 0)
continue;
calcAllRasmolHydrogenBonds(bsA, bsB, vHBonds, true, 1, false, null, 0);
}
}
BS bsAtoms = new BS();
for (int i = vHBonds.size(); --i >= 0;) {
Bond b = vHBonds.get(i);
bsAtoms.set(b.atom1.i);
bsAtoms.set(b.atom2.i);
}
return bsAtoms;
}
//UnitIDs are based on http://rna.bgsu.edu/main/rna-3d-hub-help/unit-ids/
//
// Unit Identifier Specification
//
// We describe the type and case sensitivity of each field in the list below. In addition, we list which item in the mmCIF the data for each field comes from. We also show several examples of the IDs and their interpretation at the end.
//
// Unit ids can also be used to identify atoms. When identifying entire residues, the atom field is left blank.
//
// PDB ID Code
// From PDBx/mmCIF item: _entry.id
// 4 characters, case-insensitive
// Model Number
// From PDBx/mmCIF item: _atom_site.pdbx_PDB_model_num
// integer, range 1-99
// Chain ID
// From PDBx/mmCIF item: _atom_site.auth_asym_id
// <= 4 character, case-sensitive
// Residue/Nucleotide/Component Identifier
// From PDBx/mmCIF item: _atom_site.label_comp_id
// 1-3 characters, case-insensitive
// Residue/Nucleotide/Component Number
// From PDBx/mmCIF item: _atom_site.auth_seq_id
// integer, range: -999..9999 (there are negative residue numbers)
// Atom Name (Optional, default: blank)
// From PDBx/mmCIF item: _atom_site.label_atom_id
// 0-4 characters, case-insensitive
// blank means all atoms
// Alternate ID (Optional, default: blank)
// From PDBx/mmCIF item: _atom_site.label_alt_id
// Default value: blank
// One of ['A', 'B', '0'], case-insensitive
// Insertion Code (Optional, default: blank)
// From PDBx/mmCIF item: _atom_site.pdbx_PDB_ins_code
// 1 character, case-insensitive
// Symmetry Operation (Optional, default: 1_555)
// As defined in PDBx/mmCIF item: _pdbx_struct_oper_list.name
// 5-6 characters, case-insensitive
// For viral icosahedral structures, use “P_” + model number instead of symmetry operators. For example, 1A34|1|A|VAL|88|||P_1
//
// Examples
//
// Chain A in 1ABC = “1ABC|1|A”
// Nucleotide U(10) chain B of 1ABC = “1ABC|1|B|U|10”
// Nucleotide U(15A) chain B, default symmetry operator = “1ABC|1|B|U|15|||A”
// Nucleotide C(25) chain D subject to symmetry operation 2_655 = “1ABC|1|D|C|25||||2_655”
//
// Unit ids for entire residues can contain 4, 7, or 8 string separators (|).
@SuppressWarnings("unchecked")
private BS getAllUnitIds(String specInfo, BS bsSelected, BS bsResult) {
// 1ehz|1|A|U|7||||,1ehz|1|A|5MC|49|||| etc.
// (pdbid)|model|chain|RESNAME|resno|ATOMNAME|altcode|inscode|(symmetry)
// 0 1 2 3 4 5 6 7 8
// -------required-------------- ----------optional-----------
// unitIdSets contains hashtables for each of these.
Map[] maps = unitIdSets;
if (maps == null) {
maps = unitIdSets = new Map[7];
for (int i = 0; i < 7; i++)
maps[i] = new Hashtable();
// set all model entries
for (int i = ms.mc; --i >= 0;) {
Model m = ms.am[i];
if (!m.isBioModel)
continue;
if (ms.isTrajectory(i))
m = ms.am[i = m.trajectoryBaseIndex];
String num = "|" + ms.getInfo(i, "modelNumber");
checkMap(maps[0], ms.getInfo(i, "modelName") + num, m.bsAtoms);
checkMap(maps[0], num, m.bsAtoms);
}
}
BS bsModelChain = null;
String lastModelChain = null;
BS bsTemp = new BS();
String[] units = PT.getTokens(PT.replaceAllCharacters(specInfo,
", \t\n[]\"=", " "));
int[] ptrs = new int[8];
for (int i = units.length; --i >= 0;) {
String unit = units[i] + "|";
if (unit.length() < 5)
continue;
int bsPtr = 0;
for (int j = 0, n = 0, pt = unit.lastIndexOf('|') + 1; j < pt && n < 8; j++) {
if (unit.charAt(j) == '|')
ptrs[n++] = j;
else
bsPtr |= 1 << n;
}
// |1|A||45 minimally: 10110
if ((bsPtr & 0x16) != 0x16)
continue;
bsTemp.clearAll();
bsTemp.or(bsSelected);
String mchain = unit.substring(0, ptrs[2]);
if (lastModelChain != null && lastModelChain.equals(mchain)) {
bsTemp.and(bsModelChain);
} else {
if (!addUnit(T.model, unit.substring(0, ptrs[1]).toUpperCase(), bsTemp,
maps[0])
|| !addUnit(T.spec_chain, unit.substring(ptrs[1] + 1, ptrs[2]),
bsTemp, maps[1]))
continue;
// faster to cache this and reuse it
bsModelChain = BSUtil.copy(bsTemp);
lastModelChain = mchain;
}
boolean haveAtom = ((bsPtr & (1 << 5)) != 0);
boolean haveAlt = ((bsPtr & (1 << 6)) != 0);
// we do not check field 3 (resname); it is redundant
// the altcode is considerd explicit if atomname is defined
// it is considered "This option or unspecified" when the atom name is not specified.
if (!addUnit(T.resno, unit.substring(ptrs[3] + 1, ptrs[4]), bsTemp,
maps[2])
|| !addUnit(
T.inscode,
((bsPtr & (1 << 7)) == 0 ? "\0" : unit.substring(ptrs[6] + 1,
ptrs[7])), bsTemp, maps[3])
|| (haveAtom ? !addUnit(T.atomname,
unit.substring(ptrs[4] + 1, ptrs[5]).toUpperCase(), bsTemp,
maps[4])
|| !addUnit(T.spec_alternate,
unit.substring(ptrs[5] + 1, ptrs[6]), bsTemp, maps[5])
: haveAlt
&& !addUnit(T.configuration,
unit.substring(ptrs[5] + 1, ptrs[6]), bsTemp, maps[6])))
continue;
bsResult.or(bsTemp);
}
return bsResult;
}
/**
* Ensure that if two models have the same name or number, we appropriately OR
* their bitsets.
*
* @param map
* @param key
* @param bsAtoms
* @return current BS
*/
private BS checkMap(Map map, String key, BS bsAtoms) {
BS bs = BSUtil.copy(bsAtoms);
BS bs0 = map.get(key);
if (bs0 == null)
map.put(key, bs0 = bs);
else
bs0.or(bs);
return bs0;
}
/**
* Repetitively AND unit components to get the final set of atoms
*
* @param tok
* @param key
* @param bsTemp
* @param map
* @return true if there are still atoms to consider
*/
private boolean addUnit(int tok, String key, BS bsTemp, Map map) {
BS bs = map.get(key);
if (bs == null) {
Object o;
switch (tok) {
// case T.model:
default:
return false;
case T.spec_chain:
o = Integer.valueOf(vwr.getChainID(key, false));
break;
case T.resno:
o = Integer.valueOf(PT.parseInt(key));
break;
case T.inscode:
o = Integer.valueOf(key.charAt(0));
break;
case T.configuration:
// select all atoms with either no specified alt_id
// or the specified id.
// add in the atoms with no indication
bs = ms.getAtomBitsMDa(tok = T.spec_alternate, null, new BS());
// and then also those with the specified alt_id
//$FALL-THROUGH$
case T.atomname:
o = key;
break;
case T.spec_alternate:
o = (key.length() == 0 ? null : key);
break;
}
map.put(key, bs = ms.getAtomBitsMDa(tok, o, (bs == null ? new BS() : bs)));
}
bsTemp.and(bs);
return (bsTemp.nextSetBit(0) >= 0);
}
private BS getAnnotationBits(String name, int tok, String specInfo) {
BS bs = new BS();
JmolAnnotationParser pa = vwr.getAnnotationParser(name.equals("dssr"));
Object ann;
for (int i = ms.mc; --i >= 0;)
if ((ann = ms.getInfo(i, name)) != null)
bs.or(pa.getAtomBits(vwr, specInfo,
((BioModel) ms.am[i]).getCachedAnnotationMap(name + " V ", ann),
ms.am[i].dssrCache, tok, i, ms.am[i].bsAtoms));
return bs;
}
@SuppressWarnings("incomplete-switch")
private int getStructureLines(BS bsAtoms, SB cmd,
Lst lstStr, STR type,
boolean scriptMode, int mode) {
//boolean pdbFileMode = (mode == T.pdb || mode == T.ramachandran);
boolean showMode = (mode == T.show);
int nHelix = 0, nSheet = 0, nTurn = 0;
String sid = null;
BS bs = new BS();
int n = 0;
for (int i = 0, ns = lstStr.size(); i < ns; i++) {
ProteinStructure ps = lstStr.get(i);
if (ps.type != type)
continue;
// could be a subset of atoms, not just the ends
Monomer m1 = ps.findMonomer(bsAtoms, true);
Monomer m2 = ps.findMonomer(bsAtoms, false);
if (m1 == null || m2 == null)
continue;
int iModel = ps.apolymer.model.modelIndex;
String comment = (scriptMode ? " \t# model="
+ ms.getModelNumberDotted(iModel) : null);
int res1 = m1.getResno();
int res2 = m2.getResno();
STR subtype = ps.subtype;
switch (type) {
case HELIX:
case TURN:
case SHEET:
n++;
if (scriptMode) {
bs.clearAll();
ps.setAtomBits(bs);
String stype = subtype.getBioStructureTypeName(false);
cmd.append(" structure ").append(stype).append(" ")
.append(Escape.eBS(bs)).append(comment)
.append(" & (" + res1 + " - " + res2 + ")").append(";\n");
} else {
String str;
int nx;
// NNN III GGG C RRRR GGG C RRRR
// HELIX 99 99 LYS F 281 LEU F 293 1
// NNN III 2 GGG CRRRR GGG CRRRR
// SHEET 1 A 8 ILE A 43 ASP A 45 0
// NNN III GGG CRRRR GGG CRRRR
// TURN 1 T1 PRO A 41 TYR A 44
switch (type) {
case HELIX:
nx = ++nHelix;
sid = PT.formatStringI("%3N %3N", "N", nx);
str = "HELIX %ID %3GROUPA %1CA %4RESA %3GROUPB %1CB %4RESB";
String stype = null;
switch (subtype) {
case HELIX:
case HELIXALPHA:
stype = " 1";
break;
case HELIX310:
stype = " 5";
break;
case HELIXPI:
stype = " 3";
break;
}
if (stype != null)
str += stype;
break;
case SHEET:
nx = ++nSheet;
sid = PT.formatStringI("%3N %3A 0", "N", nx);
sid = PT.formatStringS(sid, "A", "S" + nx);
str = "SHEET %ID %3GROUPA %1CA%4RESA %3GROUPB %1CB%4RESB";
break;
case TURN:
default:
nx = ++nTurn;
sid = PT.formatStringI("%3N %3N", "N", nx);
str = "TURN %ID %3GROUPA %1CA%4RESA %3GROUPB %1CB%4RESB";
break;
}
str = PT.formatStringS(str, "ID", sid);
str = PT.formatStringS(str, "GROUPA", m1.getGroup3());
str = PT.formatStringS(str, "CA", m1.getLeadAtom().getChainIDStr());
str = PT.formatStringI(str, "RESA", res1);
str = PT.formatStringS(str, "GROUPB", m2.getGroup3());
str = PT.formatStringS(str, "CB", m2.getLeadAtom().getChainIDStr());
str = PT.formatStringI(str, "RESB", res2);
cmd.append(str);
if (showMode)
cmd.append(" strucno= ").appendI(ps.strucNo);
cmd.append("\n");
/*
* HELIX 1 1 ILE 7 PRO 19 1 3/10 CONFORMATION RES 17,19 1CRN 55
* HELIX 2 2 GLU 23 THR 30 1 DISTORTED 3/10 AT RES 30 1CRN 56
* SHEET 1 S1 2 THR 1 CYS 4 0 1CRNA 4 SHEET 2 S1 2 CYS 32 ILE 35
*/
}
}
}
if (n > 0)
cmd.append("\n");
return n;
}
/**
* general purpose; return models associated with specific atoms
*
* @param bsAtoms
* @param bsAtomsRet
* all atoms associated with these models.
* @return bitset of base models
*/
private BS modelsOf(BS bsAtoms, BS bsAtomsRet) {
BS bsModels = BS.newN(ms.mc);
boolean isAll = (bsAtoms == null);
int i0 = (isAll ? ms.ac - 1 : bsAtoms.nextSetBit(0));
for (int i = i0; i >= 0; i = (isAll ? i - 1 : bsAtoms.nextSetBit(i + 1))) {
int modelIndex = ms.am[ms.at[i].mi].trajectoryBaseIndex;
if (ms.isJmolDataFrameForModel(modelIndex))
continue;
bsModels.set(modelIndex);
bsAtomsRet.set(i);
}
return bsModels;
}
private void setAllDefaultStructure(BS bsModels) {
for (int i = bsModels.nextSetBit(0); i >= 0; i = bsModels.nextSetBit(i + 1))
if (ms.am[i].isBioModel) {
BioModel m = (BioModel) ms.am[i];
if (m.defaultStructure == null)
m.defaultStructure = getFullProteinStructureState(m.bsAtoms, T.state);
}
}
public boolean getAminoAcidValenceAndCharge(String s, String atomName,
int[] aaRet) {
return getBioExt().getAminoAcidValenceAndCharge(s, atomName, aaRet);
}
}