From 22a20b5b3374a4c776c6efcbed738434cc1c9a6b Mon Sep 17 00:00:00 2001
From: Thomas White <taw@physics.org>
Date: Wed, 19 Oct 2016 12:02:45 +0200
Subject: Add transform_cell_gsl()

---
 libcrystfel/src/cell-utils.c | 44 +++++++++++++++++++++++++++++++++++++++++++-
 libcrystfel/src/cell-utils.h |  3 +++
 2 files changed, 46 insertions(+), 1 deletion(-)

diff --git a/libcrystfel/src/cell-utils.c b/libcrystfel/src/cell-utils.c
index 69d4174a..74a6b905 100644
--- a/libcrystfel/src/cell-utils.c
+++ b/libcrystfel/src/cell-utils.c
@@ -38,7 +38,6 @@
 #include <string.h>
 #include <gsl/gsl_matrix.h>
 #include <gsl/gsl_blas.h>
-#include <gsl/gsl_linalg.h>
 #include <assert.h>
 
 #include "cell.h"
@@ -1432,6 +1431,49 @@ void cell_fudge_gslcblas()
 }
 
 
+UnitCell *transform_cell_gsl(UnitCell *in, gsl_matrix *m)
+{
+	gsl_matrix *c;
+	double asx, asy, asz;
+	double bsx, bsy, bsz;
+	double csx, csy, csz;
+	gsl_matrix *res;
+	UnitCell *out;
+
+	cell_get_reciprocal(in, &asx, &asy, &asz, &bsx, &bsy,
+	                        &bsz, &csx, &csy, &csz);
+
+	c = gsl_matrix_alloc(3, 3);
+	gsl_matrix_set(c, 0, 0, asx);
+	gsl_matrix_set(c, 0, 1, asy);
+	gsl_matrix_set(c, 0, 2, asz);
+	gsl_matrix_set(c, 1, 0, bsx);
+	gsl_matrix_set(c, 1, 1, bsy);
+	gsl_matrix_set(c, 1, 2, bsz);
+	gsl_matrix_set(c, 2, 0, csx);
+	gsl_matrix_set(c, 2, 1, csy);
+	gsl_matrix_set(c, 2, 2, csz);
+
+	res = gsl_matrix_calloc(3, 3);
+	gsl_blas_dgemm(CblasNoTrans, CblasNoTrans, 1.0, m, c, 0.0, res);
+
+	out = cell_new_from_cell(in);
+	cell_set_reciprocal(out, gsl_matrix_get(res, 0, 0),
+	                         gsl_matrix_get(res, 0, 1),
+	                         gsl_matrix_get(res, 0, 2),
+	                         gsl_matrix_get(res, 1, 0),
+	                         gsl_matrix_get(res, 1, 1),
+	                         gsl_matrix_get(res, 1, 2),
+	                         gsl_matrix_get(res, 2, 0),
+	                         gsl_matrix_get(res, 2, 1),
+	                         gsl_matrix_get(res, 2, 2));
+
+	gsl_matrix_free(res);
+	gsl_matrix_free(c);
+	return out;
+}
+
+
 /**
  * rotate_cell:
  * @in: A %UnitCell to rotate
diff --git a/libcrystfel/src/cell-utils.h b/libcrystfel/src/cell-utils.h
index 000c863a..efb4b25b 100644
--- a/libcrystfel/src/cell-utils.h
+++ b/libcrystfel/src/cell-utils.h
@@ -35,6 +35,8 @@
 #include <config.h>
 #endif
 
+#include <gsl/gsl_matrix.h>
+
 #include "cell.h"
 
 #ifdef __cplusplus
@@ -47,6 +49,7 @@ extern double resolution(UnitCell *cell,
 extern UnitCell *cell_rotate(UnitCell *in, struct quaternion quat);
 extern UnitCell *rotate_cell(UnitCell *in, double omega, double phi,
                              double rot);
+extern UnitCell *transform_cell_gsl(UnitCell *in, gsl_matrix *m);
 
 extern void cell_print(UnitCell *cell);
 
-- 
cgit v1.2.3