OEReadMTZΒΆ

bool OEReadMTZ( const std::string &filename, OESystem::OESkewGrid &sgrid,
                unsigned int maptype )

Read an MTZ (crystallographic reflection format) into an OpenEye skew grid. MTZ grids require that the proper column names be known to extract the appropriate reflection data. This form of OEReadMTZ automatically chooses appropriate columns from the MTZ file to generate the requested map type. OEReadMTZ understands common refinement packages including REFMAC5, BUSTER and PHENIX. If the columns cannot be found or if the map cannot be generated OEReadMTZ returns false.

The following map types can be generated using predefined operations on the MTZ column data:

MapType Description
OEMTZMapType::Fo Observed Reflections
OEMTZMapType::Fc Map generated from calculated model
OEMTZMapType::TwoFoFc 2Fo - Fc
OEMTZMapType::ThreeFoTwoFc 3Fo - Fc
OEMTZMapType::FiveFoThreeFc 5Fo - 3Fc
OEMTZMapType::TwoFoFcSigmaA 2Fo - Fc Sigma-A weighted
OEMTZMapType::FoFcSigmaA Fo - Fc Sigma-A weighted
OEMTZMapType::FoSquared Fo*Fo
OEMTZMapType::FoFom Fo * figure of merit
OEMTZMapType::Fwt 2mFo - DFc (normally)
OEMTZMapType::Fdelwt mFo - DFc (normally)
OEMTZMapType::None No reflections (used as a status flag)