From d15688677a6deb8898d88165f386ad828f134aa0 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Mon, 10 Aug 2020 11:24:14 +0200 Subject: Start on converting pinkIndexer to DataTemplate --- libcrystfel/src/indexers/pinkindexer.c | 46 ++++++++++++++++++++++++++-------- 1 file changed, 36 insertions(+), 10 deletions(-) (limited to 'libcrystfel/src/indexers') diff --git a/libcrystfel/src/indexers/pinkindexer.c b/libcrystfel/src/indexers/pinkindexer.c index 6bf9bde7..3d23e158 100644 --- a/libcrystfel/src/indexers/pinkindexer.c +++ b/libcrystfel/src/indexers/pinkindexer.c @@ -185,22 +185,44 @@ int run_pinkIndexer(struct image *image, void *ipriv) return indexed; } + +static int want_center_adjustment(struct pinkIndexer_options *pinkIndexer_opts) +{ + return (pinkIndexer_opts->refinement_type == + REFINEMENT_TYPE_firstFixedThenVariableLatticeParametersCenterAdjustmentMultiSeed); +} + + void *pinkIndexer_prepare(IndexingMethod *indm, UnitCell *cell, struct pinkIndexer_options *pinkIndexer_opts, const DataTemplate *dtempl) { - if ( beam->photon_energy_from != NULL && pinkIndexer_opts->customPhotonEnergy <= 0) { - ERROR("For pinkIndexer, the photon_energy must be defined as a " - "constant in the geometry file or as a parameter (see --pinkIndexer-override-photon-energy)\n"); + if ( !data_template_has_fixed_wavelength(dtempl) + && (pinkIndexer_opts->customPhotonEnergy <= 0.0) ) + { + ERROR("Geometry file refers to image metadata for " + "wavelength.\n"); + ERROR("To use PinkIndexer, specify a constant " + "wavelength in the geometry file, or use " + "--pinkIndexer-override-photon-energy.\n"); return NULL; } - if ( (det->panels[0].clen_from != NULL) && pinkIndexer_opts->refinement_type == - REFINEMENT_TYPE_firstFixedThenVariableLatticeParametersCenterAdjustmentMultiSeed) { - ERROR("Using center refinement makes it necessary to have the detector distance fixed in the geometry file!"); + + if ( !data_template_has_fixed_geometry(dtempl) + && want_center_adjustment(pinkIndexer_opts) ) + { + + ERROR("Geometry file refers to image metadata for " + "detector position.\n"); + ERROR("To use PinkIndexer with image center " + "refinement, use a fixed detector position in " + "the geometry file.\n"); return NULL; } - if(cell == NULL){ - ERROR("Pink indexer needs a unit cell file to be specified!"); + + if ( cell == NULL ) { + ERROR("Unit cell information is required for " + "PinkIndexer.\n"); return NULL; } @@ -231,12 +253,14 @@ void *pinkIndexer_prepare(IndexingMethod *indm, UnitCell *cell, .cx = csz * 1e-10, .cy = csx * 1e-10, .cz = csy * 1e-10 }; float detectorDistance_m; - if ( det->panels[0].clen_from != NULL ) { + if ( data_template_has_fixed_geometry(dtempl) ) { detectorDistance_m = 0.25; /* fake value */ } else { + /* FIXME: Cannot get clen here without violating abstraction */ detectorDistance_m = det->panels[0].clen + det->panels[0].coffset; } + /* FIXME: Beam gone */ float beamEenergy_eV = beam->photon_energy; float nonMonochromaticity = beam->bandwidth*5; if(pinkIndexer_opts->customPhotonEnergy > 0){ @@ -256,7 +280,9 @@ void *pinkIndexer_prepare(IndexingMethod *indm, UnitCell *cell, } if(beamEenergy_eV > 75000 && nonMonochromaticity < 0.02 && reflectionRadius_1_per_A < 0.0005){ - STATUS("Trying to index electron diffraction? It might be helpful to set a higher reflection radius (see documentation for --pinkIndexer-reflection-radius)") + STATUS("Trying to index electron diffraction? It might be " + " helpful to set a higher reflection radius " + "(see documentation for --pinkIndexer-reflection-radius)"); } float divergenceAngle_deg = 0.01; //fake -- cgit v1.2.3