obtain decomposition of a crystal definition from database Syntax: dec = obtainCrystalDec(name, code) This function essentially does: >> cdef = obtainCrystal(crystalName, genericCode); >> dec = obtainDec(cdef.A, 'mapping', cdef.groupMappingMatrix); However, the result is stored in the data folder so that a decomposition is calculated only once and loaded from disk for subsequent calls. Use obtainCrystalDec(name, code, enforce, verbose) with enforce=1 to recalculate the requested decomposition or to change the verbosity level for calling obtainDec. For more details on name and code, see obtainCrystal. See also: obtainCrystal, obtainDec
0001 function dec = obtainCrystalDec(crystalName, genericCode, flagEnforce, ... 0002 verbose) 0003 % obtain decomposition of a crystal definition from database 0004 % 0005 % Syntax: dec = obtainCrystalDec(name, code) 0006 % 0007 % This function essentially does: 0008 % >> cdef = obtainCrystal(crystalName, genericCode); 0009 % >> dec = obtainDec(cdef.A, 'mapping', cdef.groupMappingMatrix); 0010 % However, the result is stored in the data folder so that a decomposition 0011 % is calculated only once and loaded from disk for subsequent calls. 0012 % 0013 % Use obtainCrystalDec(name, code, enforce, verbose) with enforce=1 to 0014 % recalculate the requested decomposition or to change the verbosity 0015 % level for calling obtainDec. 0016 % 0017 % For more details on name and code, see obtainCrystal. 0018 % 0019 % See also: obtainCrystal, obtainDec 0020 0021 % The elk-library: convex geometry applied to crystallization modeling. 0022 % Copyright (C) 2013 Alexander Reinhold 0023 % 0024 % This program is free software: you can redistribute it and/or modify it 0025 % under the terms of the GNU General Public License as published by the 0026 % Free Software Foundation, either version 3 of the License, or (at your 0027 % option) any later version. 0028 % 0029 % This program is distributed in the hope that it will be useful, but 0030 % WITHOUT ANY WARRANTY; without even the implied warranty of 0031 % MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 0032 % General Public License for more details. 0033 % 0034 % You should have received a copy of the GNU General Public License along 0035 % with this program. If not, see <http://www.gnu.org/licenses/>. 0036 0037 %% input handling 0038 if ~exist('crystalName', 'var') 0039 crystalName = ''; 0040 end 0041 if ~exist('genericCode', 'var') 0042 genericCode = []; 0043 end 0044 if ~exist('flagEnforce', 'var') 0045 flagEnforce = false; 0046 end 0047 if ~exist('verbose', 'var') 0048 verbose = 2; 0049 end 0050 0051 %% load crystal 0052 % load crystal 0053 cdef = obtainCrystal(crystalName, genericCode); 0054 % init and empty is not supported for obtainCrystal, but still has proper 0055 % behavior. Hence, we return warning and return 0056 if isempty(crystalName) || strcmpi(crystalName, 'init') 0057 warning('elk:decomposition:crystalName', ['Initialization of crystal ' ... 0058 'database performed even though this function is not supported']); 0059 return 0060 end 0061 % adjust file name 0062 if isempty(cdef.genericCode) 0063 fileName = [crystalName '.mat']; 0064 else 0065 fileName = [crystalName '_' num2str(cdef.genericCode) '.mat']; 0066 end 0067 0068 %% try to load data 0069 if ~flagEnforce 0070 try 0071 dec = obtainData(fileName(1:end-4), ... 0072 'database', ['.' filesep 'data-crystal'], 'type', 'mat'); 0073 % return, if this succeeds 0074 return 0075 catch 0076 % have to calculate decomposition 0077 flagEnforce = true; 0078 end 0079 end 0080 if flagEnforce 0081 dec = obtainDec(cdef.A, 'mapping', cdef.groupMappingMatrix, ... 0082 'verbose', verbose, 'allowFixPosition', 1); 0083 end 0084 0085 %% store cdef 0086 dec.cdef = cdef; 0087 0088 %% save data 0089 save([fileparts(which('obtainCrystalDec')) filesep 'data-crystal' filesep fileName], ... 0090 'dec') 0091 dump = obtainData('init', 'database', ['.' filesep 'data-crystal'], 'type', 'mat');