remove nucleation handling to solver structure THIS FUNCTION IS NO USER FUNCTION.
0001 function solverState = newBinForNucleation(solverState, pbeDefinition, ... 0002 optionStruct) 0003 % remove nucleation handling to solver structure 0004 % 0005 % THIS FUNCTION IS NO USER FUNCTION. 0006 0007 % The elk-library: convex geometry applied to crystallization modeling. 0008 % Copyright (C) 2012 Alexander Reinhold 0009 % 0010 % This program is free software: you can redistribute it and/or modify it 0011 % under the terms of the GNU General Public License as published by the 0012 % Free Software Foundation, either version 3 of the License, or (at your 0013 % option) any later version. 0014 % 0015 % This program is distributed in the hope that it will be useful, but 0016 % WITHOUT ANY WARRANTY; without even the implied warranty of 0017 % MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 0018 % General Public License for more details. 0019 % 0020 % You should have received a copy of the GNU General Public License along 0021 % with this program. If not, see <http://www.gnu.org/licenses/>. 0022 0023 if solverState.flagNucleation 0024 0025 % overwrites old boundary with old pivot (now inactive) 0026 solverState.hcMatrix(:, 2) = solverState.hcMatrix(:, 2); 0027 solverState.numberVector(2) = solverState.numberVector(1); 0028 solverState.indexVector(2) = -1; 0029 0030 % overwrite old pivot with new boundary 0031 solverState.hcMatrix(:, 1) = pbeDefinition.nucleationSize; 0032 solverState.numberVector(1) = 0; 0033 solverState.indexVector(1) = 0; 0034 0035 % add new nucleation pivot 0036 solverState.hcMatrix = [pbeDefinition.nucleationSize ... 0037 solverState.hcMatrix]; 0038 solverState.numberVector = [0 solverState.numberVector]; 0039 solverState.indexVector = [-2 solverState.indexVector]; 0040 0041 [hcMatrixDump upVector] = ensureProperDecData(... 0042 pbeDefinition.nucleationSize(1:pbeDefinition.nDecCoordinate, 1), ... 0043 1, pbeDefinition); 0044 solverState.upVector = [upVector, solverState.upVector]; 0045 0046 %! Dev: the below lines should be obsolete by the above lines 0047 % solverState.upVector = [computePartitionIndexDec(pbeDefinition.dec, ... 0048 % pbeDefinition.nucleationSize(1:pbeDefinition.nDecCoordinate, :), [], 1) ... 0049 % solverState.upVector]; 0050 % 0051 % solverState.upVector = computeUpVector(pbeDefinition, ... 0052 % pbeDefinition.nucleationSize(1:pbeDefinition.nDecCoordinate, :), ... 0053 % optionStruct); 0054 % solverState.upVector = [computePartitionIndexDec(pbeDefinition.dec, ... 0055 % pbeDefinition.nucleationSize(1:pbeDefinition.nDecCoordinate, :), [], 1) ... 0056 % solverState.upVector]; 0057 %/ 0058 0059 if solverState.flagDensity 0060 error('density not yet supported') 0061 end 0062 else 0063 error('elk:solver:generalError', ['new bin for nucleation phenomena ' ... 0064 ' shall be added while it not presend']); 0065 end 0066 0067 end