add nucleation handling to solver structure THIS FUNCTION IS NO USER FUNCTION.
0001 function solverState = addNucleation(solverState, pbeDefinition) 0002 % add nucleation handling to solver structure 0003 % 0004 % THIS FUNCTION IS NO USER FUNCTION. 0005 0006 % The elk-library: convex geometry applied to crystallization modeling. 0007 % Copyright (C) 2012 Alexander Reinhold 0008 % 0009 % This program is free software: you can redistribute it and/or modify it 0010 % under the terms of the GNU General Public License as published by the 0011 % Free Software Foundation, either version 3 of the License, or (at your 0012 % option) any later version. 0013 % 0014 % This program is distributed in the hope that it will be useful, but 0015 % WITHOUT ANY WARRANTY; without even the implied warranty of 0016 % MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 0017 % General Public License for more details. 0018 % 0019 % You should have received a copy of the GNU General Public License along 0020 % with this program. If not, see <http://www.gnu.org/licenses/>. 0021 0022 %% Task 0023 % it adds: 0024 % * nucleation pivot at nucleation size (number=0) 0025 % * nucleation boundary at nucleation size (number=0) 0026 0027 if ~solverState.flagNucleation 0028 0029 solverState.flagNucleation = 1; 0030 0031 solverState.hcMatrix = [pbeDefinition.nucleationSize ... 0032 pbeDefinition.nucleationSize ... 0033 solverState.hcMatrix]; 0034 [hcMatrixDump upVector ~] = ensureProperDecData(... 0035 pbeDefinition.nucleationSize(1:pbeDefinition.nDecCoordinate, 1), ... 0036 1, pbeDefinition); 0037 solverState.upVector = [[1 1] * upVector, solverState.upVector]; 0038 %! Dev: the below should now be obsolete by the above lines 0039 % solverState.upVector = [[1 1] * computeUpVector(pbeDefinition, ... 0040 % pbeDefinition.nucleationSize(1:pbeDefinition.nDecCoordinate, :), ... 0041 % elkZerotol) ... 0042 % solverState.upVector]; 0043 %/ 0044 % solverState.upVector = [... 0045 % [1 1] * computePartitionIndexDec(pbeDefinition.dec, ... 0046 % pbeDefinition.nucleationSize(1:pbeDefinition.nDecCoordinate, :), [], 1) ... 0047 % solverState.upVector]; 0048 0049 0050 solverState.numberVector = [0 0 solverState.numberVector]; 0051 0052 solverState.indexVector = [-2 0 solverState.indexVector]; 0053 0054 if solverState.flagDensity 0055 solverState.probabilityVector = [inf inf solverState.probabilityVector]; 0056 end 0057 else 0058 error('elk:solver:generalError', ['nucleation phenomena shall be ' ... 0059 'added while it is already presend']); 0060 end