aboutsummaryrefslogtreecommitdiff
diff options
context:
space:
mode:
authorThomas White <taw@physics.org>2011-05-19 18:30:50 +0200
committerThomas White <taw@physics.org>2012-02-22 15:27:26 +0100
commit9f2fab3e9c4232efed3c37d9d012b39b40bac716 (patch)
tree422d545fe5da6763acb7914610c5909166f08614
parentc802a7fe6445abaab7ab949dbcf62644f6d1ac41 (diff)
Rename cell_new_from_axes() to avoid confusion
-rw-r--r--src/cell.c26
-rw-r--r--src/cell.h7
-rw-r--r--src/stream.c4
3 files changed, 30 insertions, 7 deletions
diff --git a/src/cell.c b/src/cell.c
index 1054625c..144d9140 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -188,7 +188,8 @@ UnitCell *cell_new_from_parameters(double a, double b, double c,
}
-UnitCell *cell_new_from_axes(struct rvec as, struct rvec bs, struct rvec cs)
+UnitCell *cell_new_from_reciprocal_axes(struct rvec as, struct rvec bs,
+ struct rvec cs)
{
UnitCell *cell;
@@ -205,6 +206,23 @@ UnitCell *cell_new_from_axes(struct rvec as, struct rvec bs, struct rvec cs)
}
+UnitCell *cell_new_from_direct_axes(struct rvec a, struct rvec b, struct rvec c)
+{
+ UnitCell *cell;
+
+ cell = cell_new();
+ if ( cell == NULL ) return NULL;
+
+ cell->ax = a.u; cell->ay = a.v; cell->az = a.w;
+ cell->bx = b.u; cell->by = b.v; cell->bz = b.w;
+ cell->cx = c.u; cell->cy = c.v; cell->cz = c.w;
+
+ cell->rep = CELL_REP_CART;
+
+ return cell;
+}
+
+
UnitCell *cell_new_from_cell(UnitCell *orig)
{
UnitCell *new;
@@ -807,9 +825,9 @@ UnitCell *match_cell(UnitCell *cell, UnitCell *template, int verbose,
if ( fom3 < best_fom ) {
if ( new_cell != NULL ) free(new_cell);
- new_cell = cell_new_from_axes(cand[0][i].vec,
- cand[1][j].vec,
- cand[2][k].vec);
+ new_cell = cell_new_from_reciprocal_axes(
+ cand[0][i].vec, cand[1][j].vec,
+ cand[2][k].vec);
best_fom = fom3;
}
diff --git a/src/cell.h b/src/cell.h
index a1a460ed..fc283837 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -43,8 +43,11 @@ extern void cell_free(UnitCell *cell);
extern UnitCell *cell_new_from_parameters(double a, double b, double c,
double alpha, double beta, double gamma);
-extern UnitCell *cell_new_from_axes(struct rvec as, struct rvec bs,
- struct rvec cs);
+extern UnitCell *cell_new_from_reciprocal_axes(struct rvec as, struct rvec bs,
+ struct rvec cs);
+
+extern UnitCell *cell_new_from_direct_axes(struct rvec as, struct rvec bs,
+ struct rvec cs);
extern void cell_set_cartesian(UnitCell *cell,
double ax, double ay, double az,
diff --git a/src/stream.c b/src/stream.c
index 4157e34e..99344404 100644
--- a/src/stream.c
+++ b/src/stream.c
@@ -377,7 +377,9 @@ int read_chunk(FILE *fh, struct image *image)
ERROR("Duplicate cell found in stream!\n");
cell_free(image->indexed_cell);
}
- image->indexed_cell = cell_new_from_axes(as, bs, cs);
+ image->indexed_cell = cell_new_from_reciprocal_axes(as,
+ bs,
+ cs);
have_cell = 1;
have_as = 0; have_bs = 0; have_cs = 0;
}