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5 #ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
6 #define BALL_DOCKING_COMMON_CONFORMATIONSET_H
8 #ifndef BALL_DATATYPE_HASHMAP_H
12 #ifndef BALL_KERNEL_SYSTEM_H
16 #ifndef BALL_MOLMEC_COMMON_SNAPSHOT_H
20 #ifndef BALL_FORMAT_DCDFILE_H
53 void add(
const float score,
const System& conformation);
std::vector< Conformation > snapshot_order_
bool readDCDFile(const String &filename)
std::pair< Index, float > Conformation
const ConformationSet * getParent() const
void setup(const System &system)
const System & getSystem() const
vector< SnapShot > structures_
ConformationSet * parent_
const std::vector< Conformation > & getScoring() const
virtual ~ConformationSet()
void add(const float score, const System &conformation)
ConformationSet(const System &system)
ConformationSet(const ConformationSet &cs)
void setParent(ConformationSet *new_parent)
ConformationSet * getParent()
void setScoring(std::vector< Conformation > &score)
bool writeDCDFile(const String &filename, const Size num=0)
const std::vector< SnapShot > & getUnscoredConformations() const