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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
PDBRecords & getInvalidRecords()
Return the unparsed records.
Size getNumberOfModels() const
Return the number of models.
Size getNumberOfRecords() const
Return the total number of records read.
Size getNumberOfATOMRecords() const
Return the number of atom records read.
Position getCurrentModel() const
Return the number of the last model read.
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
Size number_of_hetatm_records_
Number of HETATM records.
void setName(const String &name)
Set the name of the system. This is written to the HEADER record (truncated!).
const PDBRecords & getInvalidRecords() const
Return the unparsed records.
String filename_
Filename.
Position & getCurentModel()
Return the number of the last model read.
Size number_of_models_
Total number of models.
void setID(const String &id)
Set the PDB ID.
const String & getFilename() const
Return the filename.
void setNumberOfHETATMRecords(Size n)
Set the number of hetatm records read.
void setFilename(const String &filename)
Set the filename.
void setNumberOfRecords(Size n)
Set the number of records.
Size number_of_records_
Total file size in bytes.
Size & getNumberOfATOMRecords()
Return the number of atom records read.
Size number_of_atom_records_
Number of ATOM records.
const String & getID() const
Return the PDB ID.
Size getNumberOfHETATMRecords() const
Return the number of hetatm records read.
Position model_read_
Model last read.
void setCurrentModel(Position n)
Set the number of the model read.
BALL_EXPORT bool operator==(const String &s1, const String &s2)
const PDBRecords & getSkippedRecords() const
Return the unparsed records.
PDBRecords invalid_records_
Invalid PDB records (tried to parse, but failed)
void setNumberOfATOMRecords(Size n)
Set the number of atom records read.
void setNumberOfModels(Size n)
Set the number of models.
const String & getName() const
Return the name of the system as contained in the HEADER record.
#define BALL_CREATE(name)
PDBRecords skipped_records_
Skipped PDB records (not parsed)
Size & getNumberOfModels()
Return the number of models.
Size & getNumberOfHETATMRecords()
Return the number of hetatm records read.