5 #ifndef BALL_FORMAT_NMRSTARFILE_H
6 #define BALL_FORMAT_NMRSTARFILE_H
8 #ifndef BALL_FORMAT_CIFFILE_H
12 #ifndef BALL_COMMON_LIMITS_H
16 #ifndef BALL_KERNEL_PROTEIN_H
20 #ifndef BALL_STRUCTURE_PEPTIDES_H
493 num_mismatches_ = -1;
498 num_mismatches_ = -1;
508 bool setNMRAtomDataSetByName(
String const& chemical_unit_name);
545 bool isMapped(
Atom const* atom)
const;
548 BMRBIndex operator () (
const Atom* atom);
556 bool createTrivialMapping();
567 bool createMapping(
const String& aligned_ball_sequence,
568 const String& aligned_nmrstar_sequence);
664 const String& chemical_unit,
665 const String& aligned_ball_sequence,
666 const String& aligned_nmrstar_sequence);
670 Size getNumberOfAtoms()
const;
678 const std::vector<NMRAtomDataSet>& getNMRData()
const;
695 const MolecularSystem::ChemicalUnit& getChemicalUnitByLabel(
String const& label)
const;
699 MolecularSystem::ChemicalUnit& getChemicalUnitByLabel(
String const& label);
704 bool hasSampleCondition(
String name);
708 bool hasSampleCondition(
String name)
const;
712 SampleCondition& getSampleConditionByName(
String name);
716 const SampleCondition& getSampleConditionByName(
String name)
const;
743 bool hasSample(
String label)
const;
753 Sample getSample(
String label)
const;
764 bool hasShiftReferenceSet(
String name);
772 const ShiftReferenceSet& getShiftReferenceSetByName(
String name)
const;
774 ShiftReferenceSet& getShiftReferenceSetByName(
String name);
786 NMRSpectrometer& getNMRSpectrometer(
Position i);
788 const NMRSpectrometer& getNMRSpectrometer(
Position i)
const;
791 NMRSpectrometer& getNMRSpectrometerByName(
String name);
793 const NMRSpectrometer& getNMRSpectrometerByName(
String name)
const;
799 float getNMRSpectrometerFieldStrength(
Position i)
const;
829 bool hasMonomericPolymer(
String name)
const;
836 bool isMonomericPolymer(
String chemical_unit_label);
842 void addMonomericPolymer(MonomericPolymer mp);
894 void readEntryInformation_();
897 void readMolSystem_();
900 void readMonomericPolymers_();
903 void readSampleConditions_();
906 void readShiftReferences_();
915 void readNMRSpectrometer_();
918 void findDependiencies_();
921 void setSpecialCharacters_(
String characters);
924 bool isValidSingleValue_(
String value);
927 float valueToFloat_(
String value);
930 int valueToInt_(
String value);
936 bool assignShifts_(BALLToBMRBMapper& pdb_to_bmrb_mapping);
1009 #endif // BALL_FORMAT_NMRSTARFILE_H