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)