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)