gtCrystCalculateSymmetryOperators : Changed output names to 'symm_unique' and 'symm_all'; changed symm_all.rot to symm_all.g3; removed default value for phaseid
symmetry_operators_list.py        : added check for spacegroup number and added input argument #2 for the crystal system

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

gtFillCrystFields : fixed name 'cryst.sg' for FABLE calculation of symmetry operators instead of 'cryst.opsym', which is filled already using the XOP/Diamond calculation
gtCrystCalculateSymmetryOperators : changed 'opsym' to 'sg' to be consistent with parameters.cryst; changed fields of 'sg' to 'rot' and 'trans' instead of 'sg_rot' and 'sg_trans'
build_list_v2 : updated the default list of parameters

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

gtReadTextFile : generalised use of reading text files... Now we can pass inputs as varargin to specify options for textscan

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

gtCrystCalculateSymmetryOperators / gtCrystCalculateReflections : added argument 'phaseid' to simplify use of the function. It will read spacegroup and crystal system from parameters.cryst(phaseid).

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

Yoann Guilhem authored 12 years ago and Nicola Vigano committed 11 years ago

Signed-off-by: Yoann Guilhem <yoann.guilhem@esrf.fr>

Laura Nervo authored 12 years ago and Nicola Vigano committed 11 years ago

gtCrystCalculateSymmetryOperators : changed name of output variable in 'symm' from 'rot' to 'g3' and removed empty structure 'g' from output 'symm'

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

git-svn-id: https://svn.code.sf.net/p/dct/code/trunk@1007 4c865b51-4357-4376-afb4-474e03ccb993

Laura Nervo authored 12 years ago and Nicola Vigano committed 11 years ago

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

git-svn-id: https://svn.code.sf.net/p/dct/code/trunk@956 4c865b51-4357-4376-afb4-474e03ccb993

Laura Nervo authored 12 years ago and Nicola Vigano committed 11 years ago

Updating and improving the generation of the lists with symmetry operators and reflections for each space group.

Changes:
- gtCrystCalculateReflections : removed calculation of symmetry operators, done now in gtCrystCalculateSymmetryOperators; the function is needed to get the reflection list only, using script "reflections_list.py
- gtCrystCalculateSymmetryOperators : calculates symmetry operators given a space group (using python script "symmetry_operators_list.py"

Renamed create_reflections_list.py into reflections_list.py

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

git-svn-id: https://svn.code.sf.net/p/dct/code/trunk@955 4c865b51-4357-4376-afb4-474e03ccb993