5#ifndef BALL_FORMAT_PDBINFO_H
6#define BALL_FORMAT_PDBINFO_H
11#ifndef BALL_FORMAT_PDBRECORDS_H
15#ifndef BALL_FORMAT_PDBDEFS_H
19#ifndef BALL_CONCEPT_PERSISTENCEMANAGER_H
61 bool operator == (const
PDBInfo& rhs) const;
63 bool operator != (const
PDBInfo& rhs) const;
70 PDBRecords& getSkippedRecords() {
return skipped_records_; }
#define BALL_CREATE(name)
const String & getID() const
Return the PDB ID.
PDBRecords skipped_records_
Skipped PDB records (not parsed)
Size & getNumberOfATOMRecords()
Return the number of atom records read.
void setID(const String &id)
Set the PDB ID.
Position getCurrentModel() const
Return the number of the last model read.
PDBRecords & getInvalidRecords()
Return the unparsed records.
void persistentWrite(PersistenceManager &pm, const char *name) const
void setCurrentModel(Position n)
Set the number of the model read.
const PDBRecords & getInvalidRecords() const
Return the unparsed records.
std::list< Position > getRecordIndices(PDB::RecordType record) const
Position model_read_
Model last read.
PDBRecords invalid_records_
Invalid PDB records (tried to parse, but failed)
Size getNumberOfHETATMRecords() const
Return the number of hetatm records read.
void persistentRead(PersistenceManager &pm)
Size number_of_records_
Total file size in bytes.
const String & getName() const
Return the name of the system as contained in the HEADER record.
String filename_
Filename.
void setNumberOfATOMRecords(Size n)
Set the number of atom records read.
const String & getFilename() const
Return the filename.
void setFilename(const String &filename)
Set the filename.
Position & getCurentModel()
Return the number of the last model read.
Size & getNumberOfModels()
Return the number of models.
Size getNumberOfATOMRecords() const
Return the number of atom records read.
Size getNumberOfRecords() const
Return the total number of records read.
void setNumberOfHETATMRecords(Size n)
Set the number of hetatm records read.
void setNumberOfRecords(Size n)
Set the number of records.
Size number_of_models_
Total number of models.
Size getNumberOfModels() const
Return the number of models.
void setNumberOfModels(Size n)
Set the number of models.
Size number_of_atom_records_
Number of ATOM records.
Size & getNumberOfHETATMRecords()
Return the number of hetatm records read.
Size number_of_hetatm_records_
Number of HETATM records.
const PDBRecords & getSkippedRecords() const
Return the unparsed records.
void setName(const String &name)
Set the name of the system. This is written to the HEADER record (truncated!).