#include <hkl_datatypes.hh>
Public Member Functions | |
| Batch (const CMtz::MTZBAT &batch, const bool &accept, const int &idataset) | |
| constructor from MTZ batch, accept flag, dataset index | |
| void | change_basis (const ReindexOp &reindex_op) |
| change basis, reindex cell and orientation | |
| void | SetCellConstraint (const std::vector< int > &lbcell) |
| store cell constraint flags | |
| void | SetCell (const Scell &newcell) |
| store cell | |
| int & | FileNumber () |
| set file serial number [default = 1] | |
| int | FileNumber () const |
| get file serial number | |
| void | OffsetPhi (const float &Phioffset) |
| offset the stored phi1 & phi2, to allow to 360deg wrap-around | |
| float | PhiOffset () const |
| return phi offset | |
| void | SetRunIndex (const int &RunIndex) |
| store run index | |
| int | RunIndex () const |
| return run index | |
| int | num () const |
| get batch number | |
| int & | num () |
| set batch number | |
| void | OffsetNum (const int &Offset) |
| offset batch number & store offset [default = 0] | |
| int | BatchNumberOffset () const |
| retrieve batch number offset [default = 0] | |
| int | index () const |
| get dataset index | |
| int & | index () |
| set dataset index | |
| int | DatasetID () const |
| return dataset ID | |
| int & | DatasetID () |
| set dataset ID | |
| float | Phi1 () const |
| return start phi1 | |
| float | Phi2 () const |
| return end phi2 | |
| float | MidPhi () const |
| return mid-phi | |
| bool | ValidPhi () const |
| true if valid phi | |
| float | PhiRange () const |
| return phi range = phi2 - phi1 | |
| float | Time1 () const |
| return time1 if valid else 0 | |
| float | Time2 () const |
| return time2 if valid else 0 | |
| float | MidTime () const |
| return mid-time if valid else 0 | |
| bool | IsValidTime () const |
| true if either time column present or phi as proxy | |
| bool | IsTimePhi () const |
| true if phi is proxy for time | |
| void | SetTimeColumnPresent () |
| store flag for time column present in input file | |
| void | SetTimeColumnAbsent () |
| store flag for time column absent from input file | |
| void | SetPhiAsProxyTime () |
| store flag for phi as proxy for time | |
| void | SetTimeReversedFromPhi () |
| store flag for time value taken from phi has been reset to make ascending | |
| void | OffsetTime (const float &Timeoffset) |
| offset stored time1, time2 to allow to 360deg wrap-around if time is copied from Phi | |
| void | StoreTimeRange (const float &Time1, const float &Time2) |
| Store time range limits. | |
| bool | Accepted () const |
| return accepted flag | |
| void | SetAccept (const bool &accept) |
| set accepted flag | |
| Scell | cell () const |
| return cell | |
| float | Mosaicity () const |
| return mosaicity | |
| float | Wavelength () const |
| return wavelength | |
| bool | ValidOrientation () const |
| true if we have valid orientation information | |
| DVect3 | HtoSr (const Hkl &hkl, const float &phi) const |
| reciprocal lattice index h -> s(r) = [R][D][U][B]h camera frame | |
| DVect3 | HtoSr0 (const Hkl &hkl) const |
| reciprocal lattice index h -> s(r0) = [D][U][B]h zero rotation angle frame | |
| DVect3 | SrtoSr0 (const DVect3 &sr, const float &phi) const |
| camera frame s(r) -> s(r0) = [R]^-1 s(r) zero rotation angle frame | |
| DVect3 | Sr0toP (const DVect3 &sr0) const |
| zero rotation angle frame s(r0) -> polar orthogonalised crystal frame | |
| DMat33 | Umat () const |
| return orientation matrix [U] | |
| std::string | SpindleToPrincipleAxis () const |
| return reciprocal axis (name) closest to spindle (a*, b*, c*) | |
| DVect3 | Source () const |
| return source vector s0 | |
| bool | PhiScan () const |
| true if 3-axis phi scan (ie not omega scan) | |
| void | SetPole (const int &Pole) |
| set absorption pole permutation, 1,2,3 for a*,b*,c*, <0 automatic | |
| int | Pole () const |
| return absorption pole, = 0 unset | |
| CMtz::MTZBAT | batchdata () const |
| return MTZ batch: only use this for writing MTZ file | |
| std::string | format () const |
| return formatted version as from CCP4 mtzlib | |
| void | print () const |
| print using CCP4 mtzlib routine | |
Friends | |
| bool | operator< (const Batch &a, const Batch &b) |
| for sorting on batch number | |
Batch object.
This class encapsulates all the batch information from the MTZ header
| CMtz::MTZBAT scala::Batch::batchdata | ( | ) | const [inline] |
return MTZ batch: only use this for writing MTZ file
otherwise information retrieval should be through explicit calls
| void scala::Batch::SetPole | ( | const int & | Pole | ) |
set absorption pole permutation, 1,2,3 for a*,b*,c*, <0 automatic
= 0 no pole < 0 choose closest to spindle
| DVect3 scala::Batch::Sr0toP | ( | const DVect3 & | sr0 | ) | const |
zero rotation angle frame s(r0) -> polar orthogonalised crystal frame
s(pole) = [P] [DU]^-1 s(r0)
1.6.3
