- Added brute force indexing support to ubcalc

- Added calculation of UB from 3 reflections to ubcalc
- Added calculation of lattice constants from UB to ubcalc
- Some fixes in stdscan in order to make the scripted scan work
This commit is contained in:
koennecke
2005-04-01 13:48:25 +00:00
parent 152bc961ec
commit 5c30a7ea7b
10 changed files with 637 additions and 45 deletions

9
cell.h
View File

@ -14,7 +14,7 @@
* error codes
*/
#define REC_NO_VOLUME -100
#define CELLNOMEMORY -101
/**
* lattice parameters: either reciprocal or direct
*/
@ -43,4 +43,11 @@
* @return 1 on success, an negative error code else
*/
int calculateBMatrix(lattice direct, MATRIX B);
/**
* calculate the cell constants from a UB matrix
* @param UB The input UB matrix.
* @param direct A pointer to a structure holding the new cell constants
* @return 1 on success, an error c ode < 0 on failure
*/
int cellFromUB(MATRIX UB, plattice direct);
#endif