diff options
Diffstat (limited to 'libcrystfel/src/taketwo.c')
| -rw-r--r-- | libcrystfel/src/taketwo.c | 50 |
1 files changed, 22 insertions, 28 deletions
diff --git a/libcrystfel/src/taketwo.c b/libcrystfel/src/taketwo.c index 933fa76a..ddbfe173 100644 --- a/libcrystfel/src/taketwo.c +++ b/libcrystfel/src/taketwo.c @@ -29,19 +29,22 @@ */ /** - * \class TakeTwo - * Code outline. - * --- Get ready for calculation --- - * Pre-calculate symmetry operations (generate_rotation_symops()) - * Pre-calculate theoretical vectors from unit cell dimensions + * \file taketwo.h + + * ## Code outline + + * ### Get ready for calculation + * * Pre-calculate symmetry operations (generate_rotation_symops()) + * * Pre-calculate theoretical vectors from unit cell dimensions * (gen_theoretical_vecs()) - * Generate observed vectors from data (gen_observed_vecs()) - * Match observed vectors to theoretical vectors (match_obs_to_cell_vecs()) + * * Generate observed vectors from data (gen_observed_vecs()) + * * Match observed vectors to theoretical vectors (match_obs_to_cell_vecs()) + * + * ### Business bit * - * --- Business bit --- * ... n.b. rearranging to find all seeds in advance. * - * Find starting seeds (find_seeds()): + * * Find starting seeds (find_seeds()): * - Loop through pairs of observed vectors * - If they share a spot, find matching pairs of theoretical vectors * - Remove all duplicate matches due to symmetry operations @@ -50,7 +53,7 @@ * - If it returns a membership greater than the highest member threshold, * return the matrix to CrystFEL. * - * Extending a seed (start_seed()): + * * Extending a seed (start_seed()): * - Generate a rotation matrix which matches the chosen start seed. * - Loop through all observed vectors starting from 0. * - Find another vector to add to the network, if available @@ -64,7 +67,7 @@ * - If the membership does not, then resume the loop and search for the * next vector. * - * Finding the next member (find_next_index()): + * * Finding the next member (find_next_index()): * - Go through the observed vectors, starting from the last index + 1 to * explore only the "new" vectors. * - If the vector does not share a spot with the current array of vectors, @@ -75,20 +78,12 @@ * for a single matching theoretical vector. * - If it does match, we can return a success. * - * Tidying the solution (finish_solution()): + * * Tidying the solution (finish_solution()): * - This chooses the most common rotation matrix of the bunch to choose to * send to CrystFEL. But this should probably take the average instead, * which is very possible. * - * Clean up the mess (cleanup_taketwo_obs_vecs()) - */ - -/** - * Helen's to-do list - * - - * - * - * - Improve the final solution + * * Clean up the mess (cleanup_taketwo_obs_vecs()) */ #include <gsl/gsl_matrix.h> @@ -106,13 +101,12 @@ #include "symmetry.h" /** - * spotvec - * @obsvec: an observed vector between two spots - * @matches: array of matching theoretical vectors from unit cell - * @match_num: number of matches - * @distance: length of obsvec (do I need this?) - * @her_rlp: pointer to first rlp position for difference vec - * @his_rlp: pointer to second rlp position for difference vec + * \param obsvec an observed vector between two spots + * \param matches array of matching theoretical vectors from unit cell + * \param match_num number of matches + * \param distance length of obsvec (do I need this?) + * \param her_rlp pointer to first rlp position for difference vec + * \param his_rlp pointer to second rlp position for difference vec * * Structure representing 3D vector between two potential Bragg peaks * in reciprocal space, and an array of potential matching theoretical |