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e3bad37
detach mmcif.model.DatabasePdbrevRecord
sbittrich Nov 18, 2020
c290ea9
wip (most of structure parsing done)
sbittrich Jan 13, 2021
993665a
wip (TODO chemcomp parsing)
sbittrich Jan 14, 2021
1b164a9
compiling
sbittrich Jan 20, 2021
b992e74
metal parsing
sbittrich Jan 25, 2021
61bd8e8
new filetype param
sbittrich Jan 25, 2021
e7f563d
fix bcif download
sbittrich Jan 25, 2021
0c00cac
fix chemcomp type
sbittrich Jan 25, 2021
16792bd
Merge remote-tracking branch 'upstream/master' into bcif-integration
sbittrich Jan 26, 2021
85b6c6b
chem comp parsing errors & missing crystal translation
sbittrich Jan 26, 2021
e9c59f6
fix entity parsing
sbittrich Jan 26, 2021
28815db
handle missing rfree/rwork
sbittrich Jan 26, 2021
f36f82c
SCOP hack to force loading of MMTF
sbittrich Jan 26, 2021
63d2ee7
bcif/models URL is a constant
sbittrich Jan 26, 2021
2d4cc74
StructureInterface#toMMCIF
sbittrich Jan 26, 2021
b7a40c5
TODO TestHardBioUnits
sbittrich Jan 27, 2021
2f91dbf
those aren't the FloatColumns you're looking for
sbittrich Jan 27, 2021
9f42c9c
trigger build
sbittrich Jan 27, 2021
454830a
docs
sbittrich Jan 27, 2021
4f44fce
Group.java from upstream
sbittrich Feb 1, 2021
53982b0
update CHANGELOG.md
sbittrich Feb 2, 2021
19766ca
update AtomCacheTest
sbittrich Feb 3, 2021
58efc46
Merge remote-tracking branch 'upstream/master' into bcif-integration
sbittrich Feb 4, 2021
e94f047
increase QCP precision threshold (try to fix #914)
sbittrich Feb 10, 2021
83cf763
Revert "increase QCP precision threshold (try to fix #914)"
sbittrich Feb 12, 2021
54f4c2b
dedicated test for SuperPositionQCP issues (#914)
sbittrich Feb 24, 2021
288b18c
switch from QCP to SVD
sbittrich Feb 24, 2021
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detach mmcif.model.DatabasePdbrevRecord
- replaced by DatabasePdbRevRecord
  • Loading branch information
sbittrich committed Nov 18, 2020
commit e3bad37bd4bc39bdec3c70d1d76bc98acbec46bb
Original file line number Diff line number Diff line change
@@ -0,0 +1,43 @@
package org.biojava.nbio.structure;

import java.io.Serializable;

public class DatabasePdbRevRecord implements Serializable {
private static final long serialVersionUID = -791924804009516791L;
private String rev_num;
private String type;
private String details;

public String getRev_num() {
return rev_num;
}

public void setRev_num(String rev_num) {
this.rev_num = rev_num;
}

public String getType() {
return type;
}

public void setType(String type) {
this.type = type;
}

public String getDetails() {
return details;
}

public void setDetails(String details) {
this.details = details;
}

@Override
public String toString() {
return "DatabasePdbrevRecord{" +
"rev_num='" + rev_num + '\'' +
", type='" + type + '\'' +
", details='" + details + '\'' +
'}';
}
}
Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,6 @@
*/
package org.biojava.nbio.structure;

import org.biojava.nbio.structure.io.mmcif.model.DatabasePdbrevRecord;
import org.biojava.nbio.structure.quaternary.BioAssemblyInfo;
import org.slf4j.Logger;
import org.slf4j.LoggerFactory;
Expand Down Expand Up @@ -77,7 +76,7 @@ public class PDBHeader implements PDBRecord {

private Map<Integer,BioAssemblyInfo> bioAssemblies ;

List<DatabasePdbrevRecord> revisionRecords;
List<DatabasePdbRevRecord> revisionRecords;

public PDBHeader(){

Expand Down Expand Up @@ -663,11 +662,11 @@ public int getNrBioAssemblies() {
return this.bioAssemblies.size();
}

public List<DatabasePdbrevRecord> getRevisionRecords() {
public List<DatabasePdbRevRecord> getRevisionRecords() {
return revisionRecords;
}

public void setRevisionRecords(List<DatabasePdbrevRecord> revisionRecords) {
public void setRevisionRecords(List<DatabasePdbRevRecord> revisionRecords) {
this.revisionRecords = revisionRecords;
}

Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,7 @@
import org.biojava.nbio.structure.Chain;
import org.biojava.nbio.structure.ChainImpl;
import org.biojava.nbio.structure.DBRef;
import org.biojava.nbio.structure.DatabasePdbRevRecord;
import org.biojava.nbio.structure.Element;
import org.biojava.nbio.structure.EntityInfo;
import org.biojava.nbio.structure.EntityType;
Expand All @@ -30,7 +31,6 @@
import org.biojava.nbio.structure.io.FileParsingParameters;
import org.biojava.nbio.structure.io.SeqRes2AtomAligner;
import org.biojava.nbio.structure.io.mmcif.ChemCompGroupFactory;
import org.biojava.nbio.structure.io.mmcif.model.DatabasePdbrevRecord;
import org.biojava.nbio.structure.quaternary.BioAssemblyInfo;
import org.biojava.nbio.structure.quaternary.BiologicalAssemblyBuilder;
import org.biojava.nbio.structure.quaternary.BiologicalAssemblyTransformation;
Expand Down Expand Up @@ -97,8 +97,6 @@
import java.util.stream.Collectors;
import java.util.stream.IntStream;

// TODO detach the impl from the redundant mmCIF impl

/**
* An implementation of a CifFileConsumer for BioJava. Will process the information provided by a CifFile instance and
* use it to build up a {@link Structure} object. The implementation is for the most part really close to that in
Expand Down Expand Up @@ -144,7 +142,7 @@ class CifFileConsumerImpl implements CifFileConsumer<Structure> {
private Map<String, String> asymId2authorId;
private Matrix4d parsedScaleMatrix;

private FileParsingParameters params;
private final FileParsingParameters params;

public CifFileConsumerImpl(FileParsingParameters params) {
this.params = params;
Expand Down Expand Up @@ -624,7 +622,7 @@ public void consumeDatabasePDBrev(DatabasePDBRev databasePDBrev) {

@Override
public void consumeDatabasePDBrevRecord(DatabasePDBRevRecord databasePDBrevRecord) {
List<DatabasePdbrevRecord> revRecords = pdbHeader.getRevisionRecords();
List<DatabasePdbRevRecord> revRecords = pdbHeader.getRevisionRecords();
if (revRecords == null) {
revRecords = new ArrayList<>();
pdbHeader.setRevisionRecords(revRecords);
Expand All @@ -633,10 +631,10 @@ public void consumeDatabasePDBrevRecord(DatabasePDBRevRecord databasePDBrevRecor
revRecords.addAll(convert(databasePDBrevRecord));
}

private List<DatabasePdbrevRecord> convert(DatabasePDBRevRecord databasePDBrevRecord) {
List<DatabasePdbrevRecord> revRecords = new ArrayList<>();
private List<DatabasePdbRevRecord> convert(DatabasePDBRevRecord databasePDBrevRecord) {
List<DatabasePdbRevRecord> revRecords = new ArrayList<>();
for (int rowIndex = 0; rowIndex < databasePDBrevRecord.getRowCount(); rowIndex++) {
DatabasePdbrevRecord revRecord = new DatabasePdbrevRecord();
DatabasePdbRevRecord revRecord = new DatabasePdbRevRecord();
revRecord.setDetails(databasePDBrevRecord.getDetails().get(rowIndex));
revRecord.setRev_num(databasePDBrevRecord.getRevNum().getStringData(rowIndex));
revRecord.setType(databasePDBrevRecord.getType().get(rowIndex));
Expand Down Expand Up @@ -1297,14 +1295,14 @@ private void addEntity(int asymRowIndex, String entityId, String pdbxDescription
} catch (NumberFormatException e) {
logger.warn("Could not parse mol_id from string {}. Will use 0 for creating Entity", entityId);
}

int entityRowIndex = IntStream.range(0, entity.getRowCount())
.filter(i -> entity.getId().get(i).equals(entityId))
.findFirst()
.orElse(-1);

EntityInfo entityInfo = structure.getEntityById(eId);

if (entityInfo == null) {
entityInfo = new EntityInfo();
entityInfo.setMolId(eId);
Expand All @@ -1320,7 +1318,7 @@ private void addEntity(int asymRowIndex, String entityId, String pdbxDescription
}
addAncilliaryEntityData(asymRowIndex, entityInfo);
structure.addEntityInfo(entityInfo);
logger.debug("Adding Entity with entity id {} from _entity, with name: {}", eId,
logger.debug("Adding Entity with entity id {} from _entity, with name: {}", eId,
entityInfo.getDescription());
}
}
Expand Down