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 51 void setup(
const System& system);
53 void add(
const float score,
const System& conformation);
55 const System& getSystem()
const;
61 void setScoring(std::vector < Conformation > & score);
65 const std::vector < Conformation > & getScoring()
const;
75 const std::vector < SnapShot > & getUnscoredConformations()
const;
85 bool writeDCDFile(
const String& filename,
const Size num = 0);
87 bool readDCDFile(
const String& filename);
std::vector< Conformation > snapshot_order_
const ConformationSet * getParent() const
void setParent(ConformationSet *new_parent)
ConformationSet * parent_
virtual ~ConformationSet()
vector< SnapShot > structures_
ConformationSet * getParent()
std::pair< Index, float > Conformation