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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
69 PDBRecords& getSkippedRecords() {
return skipped_records_; }
166 #endif // BALL_FORMAT_PDBINFO_H
std::list< Position > getRecordIndices(PDB::RecordType record) const
void setNumberOfModels(Size n)
Set the number of models.
PDBInfo(const PDBInfo &pdbi)
Size number_of_atom_records_
Number of ATOM records.
String filename_
Filename.
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
void setName(const String &name)
Set the name of the system. This is written to the HEADER record (truncated!).
void setNumberOfRecords(Size n)
Set the number of records.
void persistentWrite(PersistenceManager &pm, const char *name) const
void setCurrentModel(Position n)
Set the number of the model read.
void persistentRead(PersistenceManager &pm)
Position model_read_
Model last read.
PDBRecords skipped_records_
Skipped PDB records (not parsed)
void setFilename(const String &filename)
Set the filename.
Size number_of_hetatm_records_
Number of HETATM records.
const PDBRecords & getSkippedRecords() const
Return the unparsed records.
Size getNumberOfModels() const
Return the number of models.
Size & getNumberOfATOMRecords()
Return the number of atom records read.
virtual void clear()
Reset all attributes to their initial state.
const String & getID() const
Return the PDB ID.
PDBRecords invalid_records_
Invalid PDB records (tried to parse, but failed)
Size getNumberOfRecords() const
Return the total number of records read.
Size getNumberOfHETATMRecords() const
Return the number of hetatm records read.
void setNumberOfHETATMRecords(Size n)
Set the number of hetatm records read.
PDBRecords & getInvalidRecords()
Return the unparsed records.
BALL_EXPORT bool operator==(const String &s1, const String &s2)
Size number_of_records_
Total file size in bytes.
void setNumberOfATOMRecords(Size n)
Set 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.
Position & getCurentModel()
Return the number of the last model read.
#define BALL_CREATE(name)
const String & getName() const
Return the name of the system as contained in the HEADER record.
Size number_of_models_
Total number of models.
Size & getNumberOfModels()
Return the number of models.
const PDBRecords & getInvalidRecords() const
Return the unparsed records.
Size getNumberOfATOMRecords() const
Return the number of atom records read.
const String & getFilename() const
Return the filename.
Size & getNumberOfHETATMRecords()
Return the number of hetatm records read.