diff options
Diffstat (limited to 'libcrystfel/src/xgandalf.c')
| -rw-r--r-- | libcrystfel/src/xgandalf.c | 12 |
1 files changed, 6 insertions, 6 deletions
diff --git a/libcrystfel/src/xgandalf.c b/libcrystfel/src/xgandalf.c index 5f31df33..51819956 100644 --- a/libcrystfel/src/xgandalf.c +++ b/libcrystfel/src/xgandalf.c @@ -46,7 +46,7 @@ struct xgandalf_private_data { IndexingMethod indm; UnitCell *cellTemplate; Lattice_t sampleRealLattice_A; //same as cellTemplate - UnitCellTransformation *uncenteringTransformation; + IntegerMatrix *centeringTransformation; LatticeTransform_t latticeReductionTransform; }; @@ -114,7 +114,7 @@ int run_xgandalf(struct image *image, void *ipriv) if(xgandalf_private_data->cellTemplate != NULL){ restoreCell(uc, &xgandalf_private_data->latticeReductionTransform); - UnitCell *new_cell_trans = cell_transform_inverse(uc, xgandalf_private_data->uncenteringTransformation); + UnitCell *new_cell_trans = cell_transform_intmat(uc, xgandalf_private_data->centeringTransformation); cell_free(uc); uc = new_cell_trans; @@ -147,7 +147,7 @@ void *xgandalf_prepare(IndexingMethod *indm, UnitCell *cell, allocReciprocalPeaks(&(xgandalf_private_data->reciprocalPeaks_1_per_A)); xgandalf_private_data->indm = *indm; xgandalf_private_data->cellTemplate = NULL; - xgandalf_private_data->uncenteringTransformation = NULL; + xgandalf_private_data->centeringTransformation = NULL; float tolerance = xgandalf_opts->tolerance; samplingPitch_t samplingPitch = xgandalf_opts->sampling_pitch; @@ -157,7 +157,7 @@ void *xgandalf_prepare(IndexingMethod *indm, UnitCell *cell, xgandalf_private_data->cellTemplate = cell; - UnitCell* primitiveCell = uncenter_cell(cell, &xgandalf_private_data->uncenteringTransformation); + UnitCell* primitiveCell = uncenter_cell(cell, &xgandalf_private_data->centeringTransformation, NULL); UnitCell *uc = cell_new_from_cell(primitiveCell); reduceCell(primitiveCell, &xgandalf_private_data->latticeReductionTransform); @@ -250,8 +250,8 @@ void xgandalf_cleanup(void *pp) freeReciprocalPeaks(xgandalf_private_data->reciprocalPeaks_1_per_A); IndexerPlain_delete(xgandalf_private_data->indexer); - if(xgandalf_private_data->uncenteringTransformation != NULL){ - tfn_free(xgandalf_private_data->uncenteringTransformation); + if(xgandalf_private_data->centeringTransformation != NULL){ + intmat_free(xgandalf_private_data->centeringTransformation); } free(xgandalf_private_data); } |