diff options
| -rw-r--r-- | doc/reference/CrystFEL-docs.sgml | 5 | ||||
| -rw-r--r-- | doc/reference/CrystFEL-sections.txt | 12 | ||||
| -rw-r--r-- | src/cell.c | 23 | ||||
| -rw-r--r-- | src/cell.h | 7 | ||||
| -rw-r--r-- | src/reflist-utils.c | 32 |
5 files changed, 79 insertions, 0 deletions
diff --git a/doc/reference/CrystFEL-docs.sgml b/doc/reference/CrystFEL-docs.sgml index ba20fbea..61223e86 100644 --- a/doc/reference/CrystFEL-docs.sgml +++ b/doc/reference/CrystFEL-docs.sgml @@ -32,6 +32,11 @@ </chapter> <chapter> + <title>Unit cells</title> + <xi:include href="xml/unitcell.xml"/> + </chapter> + + <chapter> <title>Miscellaneous</title> <xi:include href="xml/quaternion.xml"/> <xi:include href="xml/utils.xml"/> diff --git a/doc/reference/CrystFEL-sections.txt b/doc/reference/CrystFEL-sections.txt index b6021270..a308b78d 100644 --- a/doc/reference/CrystFEL-sections.txt +++ b/doc/reference/CrystFEL-sections.txt @@ -16,6 +16,11 @@ get_indices get_partiality get_intensity get_partial +<SUBSECTION> +write_reflist +write_reflections_to_file +read_reflections +read_reflections_from_file </SECTION> <SECTION> @@ -26,6 +31,13 @@ new_items </SECTION> <SECTION> +<FILE>unitcell</FILE> +UnitCell +<SUBSECTION> +cell_new +</SECTION> + +<SECTION> <FILE>utils</FILE> show_matrix_eqn </SECTION> @@ -26,6 +26,20 @@ #include "image.h" +/** + * SECTION:unitcell + * @short_description: Unit cell + * @title: UnitCell + * @section_id: + * @see_also: + * @include: "cell.h" + * @Image: + * + * This structure represents a unit cell. + */ + + + /* Weighting factor of lengths relative to angles */ #define LWEIGHT (10.0e-9) @@ -64,6 +78,15 @@ struct _unitcell { /************************** Setters and Constructors **************************/ + +/** + * cell_new: + * + * Create a new %UnitCell. + * + * Returns: the new unit cell, or NULL on failure. + * + */ UnitCell *cell_new() { UnitCell *cell; @@ -26,6 +26,13 @@ struct rvec double w; }; + +/** + * UnitCell: + * + * This data structure is opaque. You must use the available accessor functions + * to read and write its contents. + **/ typedef struct _unitcell UnitCell; extern UnitCell *cell_new(void); diff --git a/src/reflist-utils.c b/src/reflist-utils.c index ba212bd1..510dfa42 100644 --- a/src/reflist-utils.c +++ b/src/reflist-utils.c @@ -164,6 +164,20 @@ int find_equiv_in_list(RefList *list, signed int h, signed int k, } +/** + * write_reflections_to_file: + * @fh: File handle to write to + * @list: The reflection list to write + * @cell: Unit cell to use for generating 1/d values, or NULL. + * + * This function writes the contents of @list to @fh, using @cell to generate + * 1/d values to ease later processing. If @cell is NULL, 1/d values will not + * be included ('-' will be written in their place). + * + * Reflections which have a redundancy of zero will not be written. + * + * The resulting list can be read back with read_reflections_from_file(). + **/ void write_reflections_to_file(FILE *fh, RefList *list, UnitCell *cell) { Reflection *refl; @@ -207,6 +221,24 @@ void write_reflections_to_file(FILE *fh, RefList *list, UnitCell *cell) } +/** + * write_reflist: + * @filename: Filename + * @list: The reflection list to write + * @cell: Unit cell to use for generating 1/d values, or NULL. + * + * This function writes the contents of @list to @file, using @cell to generate + * 1/d values to ease later processing. If @cell is NULL, 1/d values will not + * be included ('-' will be written in their place). + * + * Reflections which have a redundancy of zero will not be written. + * + * The resulting list can be read back with read_reflections_from_file() or + * read_reflections(). + * + * This is a convenience function which simply opens @file and then calls + * write_reflections_to_file. + **/ int write_reflist(const char *filename, RefList *list, UnitCell *cell) { FILE *fh; |