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-rw-r--r--src/cell.c12
-rw-r--r--src/cell.h9
-rw-r--r--src/dirax.c24
3 files changed, 21 insertions, 24 deletions
diff --git a/src/cell.c b/src/cell.c
index 94c013d1..447bd133 100644
--- a/src/cell.c
+++ b/src/cell.c
@@ -146,31 +146,31 @@ void cell_set_cartesian(UnitCell *cell,
}
-void cell_set_cartesian_x(UnitCell *cell, double ax, double bx, double cx)
+void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az)
{
if ( !cell ) return;
- cell->ax = ax; cell->bx = bx; cell->cx = cx;
+ cell->ax = ax; cell->ay = ay; cell->az = az;
cell_update_crystallographic(cell);
}
-void cell_set_cartesian_y(UnitCell *cell, double ay, double by, double cy)
+void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz)
{
if ( !cell ) return;
- cell->ay = ay; cell->by = by; cell->cy = cy;
+ cell->bx = bx; cell->by = by; cell->bz = bz;
cell_update_crystallographic(cell);
}
-void cell_set_cartesian_z(UnitCell *cell, double az, double bz, double cz)
+void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz)
{
if ( !cell ) return;
- cell->az = az; cell->bz = bz; cell->cz = cz;
+ cell->cx = cx; cell->cy = cy; cell->cz = cz;
cell_update_crystallographic(cell);
}
diff --git a/src/cell.h b/src/cell.h
index ba10d638..50046620 100644
--- a/src/cell.h
+++ b/src/cell.h
@@ -60,12 +60,9 @@ extern void cell_get_cartesian(UnitCell *cell,
double *bx, double *by, double *bz,
double *cx, double *cy, double *cz);
-extern void cell_set_cartesian_x(UnitCell *cell,
- double ax, double bx, double cx);
-extern void cell_set_cartesian_y(UnitCell *cell,
- double ay, double by, double cy);
-extern void cell_set_cartesian_z(UnitCell *cell,
- double az, double bz, double cz);
+extern void cell_set_cartesian_a(UnitCell *cell, double ax, double ay, double az);
+extern void cell_set_cartesian_b(UnitCell *cell, double bx, double by, double bz);
+extern void cell_set_cartesian_c(UnitCell *cell, double cx, double cy, double cz);
extern void cell_get_reciprocal(UnitCell *cell,
double *asx, double *asy, double *asz,
diff --git a/src/dirax.c b/src/dirax.c
index 8606ff44..070e714d 100644
--- a/src/dirax.c
+++ b/src/dirax.c
@@ -83,26 +83,26 @@ static void dirax_parseline(const char *line, struct image *image)
/* Parse unit cell vectors as appropriate */
if ( image->dirax_read_cell == 1 ) {
/* First row of unit cell values */
- float x1, x2, x3, d;
- sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &x1, &x2, &x3);
- cell_set_cartesian_x(image->molecule->cell,
- x1*1e-10, x2*1e-10, x3*1e-10);
+ float ax, ay, az, d;
+ sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &ax, &ay, &az);
+ cell_set_cartesian_a(image->molecule->cell,
+ ax*1e-10, ay*1e-10, az*1e-10);
image->dirax_read_cell++;
return;
} else if ( image->dirax_read_cell == 2 ) {
/* First row of unit cell values */
- float y1, y2, y3, d;
- sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &y1, &y2, &y3);
- cell_set_cartesian_y(image->molecule->cell,
- y1*1e-10, y2*1e-10, y3*1e-10);
+ float bx, by, bz, d;
+ sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &bx, &by, &bz);
+ cell_set_cartesian_b(image->molecule->cell,
+ bx*1e-10, by*1e-10, bz*1e-10);
image->dirax_read_cell++;
return;
} else if ( image->dirax_read_cell == 3 ) {
/* First row of unit cell values */
- float z1, z2, z3, d;
- sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &z1, &z2, &z3);
- cell_set_cartesian_z(image->molecule->cell,
- z1*1e-10, z2*1e-10, z3*1e-10);
+ float cx, cy, cz, d;
+ sscanf(line, "%f %f %f %f %f %f", &d, &d, &d, &cx, &cy, &cz);
+ cell_set_cartesian_c(image->molecule->cell,
+ cx*1e-10, cy*1e-10, cz*1e-10);
STATUS("Read a direct space unit cell from DirAx\n");
/* FIXME: Do something */
image->dirax_read_cell = 0;