#include <packing_statistics.hh>
Inherits EntityVisitor.
Public Member Functions | |
| PackingStatistics (Real cutoff, int max_counts, int bucket_size) | |
| PackingStatistics () | |
| int | GetBucketSize () const |
| int | GetMaxCounts () const |
| Real | GetCutoffDistance () const |
| void | Extract (mol::EntityView view, const mol::EntityViewList &views) |
| void | SaveToFile (const String &filename) |
| virtual bool | VisitAtom (const mol::AtomHandle &atom) |
| uint64_t | GetCount (AminoAcid aa) const |
| uint64_t | GetCount (AminoAcid aa, int count) const |
| uint64_t | GetTotalCount () const |
| uint64_t | GetCount (int count) const |
| template<typename DS > | |
| void | Serialize (DS &ds) |
 Public Member Functions inherited from EntityVisitor | |
| virtual | ~EntityVisitor () |
| virtual void | OnEntry () |
| virtual void | OnExit () |
| virtual bool | VisitChain (const ChainHandle &c) |
| virtual bool | VisitResidue (const ResidueHandle &r) |
| virtual bool | VisitBond (const BondHandle &b) |
| virtual bool | VisitTorsion (const TorsionHandle &t) |
Static Public Member Functions | |
| static PackingStatisticsPtr | LoadFromFile (const String &filename) |
Data Fields | |
| Real | cutoff_ |
| int | max_counts_ |
| int | bucket_size_ |
Detailed Description
Definition at line 35 of file packing_statistics.hh.
Constructor & Destructor Documentation
| PackingStatistics | ( | Real | cutoff, |
| int | max_counts, | ||
| int | bucket_size | ||
| ) |
Member Function Documentation
| void Extract | ( | mol::EntityView | view, |
| const mol::EntityViewList & | views | ||
| ) |
extract packing statistics of entity view.
For each peptide residue in view, the total number of CB (CA for glycine) in views are counted.
| int GetBucketSize | ( | ) | const |
Get bucket size for counts, i.e. 2 indicates that a residue with 6 and 7 seven CB within the cutoff radius have the same packing.
| uint64_t GetCount | ( | int | count | ) | const |
| Real GetCutoffDistance | ( | ) | const |
Get cutoff radius of sphere around CB.
| int GetMaxCounts | ( | ) | const |
Get maximal count of CB atoms inside cutoff distance. larger values are truncated.
| uint64_t GetTotalCount | ( | ) | const |
|
static |
| void SaveToFile | ( | const String & | filename | ) |
|
inline |
Definition at line 70 of file packing_statistics.hh.
|
virtual |
Atom callback.
Reimplemented from EntityVisitor.
Field Documentation
| int bucket_size_ |
Definition at line 80 of file packing_statistics.hh.
| Real cutoff_ |
Definition at line 78 of file packing_statistics.hh.
| int max_counts_ |
Definition at line 79 of file packing_statistics.hh.
The documentation for this class was generated from the following file:
- stage/include/ost/qa/packing_statistics.hh
