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34 #ifndef CN3D_ATOMSET__HPP 35 #define CN3D_ATOMSET__HPP 98 boolgetAny =
false,
boolsuppressWarning =
false)
const;
105 returnstd::make_pair(ap.
mID, std::make_pair(ap.
rID, ap.
aID));
108 typedefstd::map < AtomPntrKey, AtomAltList >
AtomMap;
116 bool HasAlt(
void)
const{
return(
atomMap.size()>0 && (*(
atomMap.begin()->second.begin()))->HasAlt()); }
User-defined methods of the data storage class.
double averageTemperature
static const double NO_TEMPERATURE
static const double NO_OCCUPANCY
bool HasOccup(void) const
static const char NO_ALTCONFID
AtomCoord(StructureBase *parent)
const std::string * GetActiveEnsemble(void) const
AtomSet(StructureBase *parent, const ncbi::objects::CAtomic_coordinates &coords)
const AtomCoord * GetAtom(const AtomPntr &atom, bool getAny=false, bool suppressWarning=false) const
const std::string * activeEnsemble
std::list< const std::string * > EnsembleList
bool HasOccup(void) const
AtomPntrKey MakeKey(const AtomPntr &ap) const
std::list< const AtomCoord * > AtomAltList
std::pair< int, std::pair< int, int > > AtomPntrKey
bool SetActiveEnsemble(const std::string *ensemble)
std::map< AtomPntrKey, AtomAltList > AtomMap
#define END_SCOPE(ns)
End the previously defined scope.
#define BEGIN_SCOPE(ns)
Define a new scope.
The NCBI C++/STL use hints.
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