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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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|
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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include <cmath> |
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#include <iostream> |
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#include <string> |
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#include <map> |
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#include <fstream> |
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#include <algorithm> |
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|
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#include "config.h" |
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#include "shapedLatticeSpherical.hpp" |
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#include "nanoparticleBuilderCmd.h" |
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#include "lattice/LatticeFactory.hpp" |
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#include "utils/MoLocator.hpp" |
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#include "lattice/Lattice.hpp" |
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#include "brains/Register.hpp" |
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#include "brains/SimInfo.hpp" |
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#include "brains/SimCreator.hpp" |
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#include "io/DumpWriter.hpp" |
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#include "math/Vector3.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "utils/StringUtils.hpp" |
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|
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using namespace std; |
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using namespace OpenMD; |
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void createMdFile(const std::string&oldMdFileName, |
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const std::string&newMdFileName, |
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std::vector<int> numMol); |
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|
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int main(int argc, char *argv []) { |
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|
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//register force fields |
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registerForceFields(); |
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registerLattice(); |
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|
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gengetopt_args_info args_info; |
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std::string latticeType; |
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std::string inputFileName; |
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std::string outputFileName; |
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|
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MoLocator* locator; |
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int nComponents; |
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double latticeConstant; |
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std::vector<double> lc; |
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|
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RealType particleRadius; |
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|
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Mat3x3d hmat; |
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std::vector<Vector3d> latticePos; |
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std::vector<Vector3d> latticeOrt; |
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|
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DumpWriter *writer; |
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|
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// Parse Command Line Arguments |
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if (cmdline_parser(argc, argv, &args_info) != 0) |
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exit(1); |
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|
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/* get lattice type */ |
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latticeType = "FCC"; |
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|
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/* get input file name */ |
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if (args_info.inputs_num) |
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inputFileName = args_info.inputs[0]; |
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else { |
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sprintf(painCave.errMsg, "No input .md file name was specified " |
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"on the command line"); |
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painCave.isFatal = 1; |
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cmdline_parser_print_help(); |
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simError(); |
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} |
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|
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/* parse md file and set up the system */ |
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SimCreator oldCreator; |
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SimInfo* oldInfo = oldCreator.createSim(inputFileName, false); |
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|
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latticeConstant = args_info.latticeConstant_arg; |
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particleRadius = args_info.radius_arg; |
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Globals* simParams = oldInfo->getSimParams(); |
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|
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/* Create nanoparticle */ |
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shapedLatticeSpherical nanoParticle(latticeConstant, latticeType, |
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particleRadius); |
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|
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/* Build a lattice and get lattice points for this lattice constant */ |
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vector<Vector3d> sites = nanoParticle.getSites(); |
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vector<Vector3d> orientations = nanoParticle.getOrientations(); |
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|
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|
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std::vector<int> vacancyTargets; |
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vector<bool> isVacancy; |
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|
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Vector3d myLoc; |
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RealType myR; |
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|
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for (int i = 0; i < sites.size(); i++) |
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isVacancy.push_back(false); |
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|
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if (args_info.vacancyPercent_given) { |
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if (args_info.vacancyPercent_arg < 0.0 || args_info.vacancyPercent_arg > 100.0) { |
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sprintf(painCave.errMsg, "vacancyPercent was set to a non-sensical value."); |
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painCave.isFatal = 1; |
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simError(); |
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} else { |
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RealType vF = args_info.vacancyPercent_arg / 100.0; |
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RealType vIR; |
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RealType vOR; |
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if (args_info.vacancyInnerRadius_given) { |
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vIR = args_info.vacancyInnerRadius_arg; |
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} else { |
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vIR = 0.0; |
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} |
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if (args_info.vacancyOuterRadius_given) { |
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vOR = args_info.vacancyOuterRadius_arg; |
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} else { |
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vOR = particleRadius; |
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} |
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if (vIR >= 0.0 && vOR <= particleRadius && vOR >= vIR) { |
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|
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for (int i = 0; i < sites.size(); i++) { |
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myLoc = sites[i]; |
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myR = myLoc.length(); |
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if (myR >= vIR && myR <= vOR) { |
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vacancyTargets.push_back(i); |
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} |
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} |
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std::random_shuffle(vacancyTargets.begin(), vacancyTargets.end()); |
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|
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int nTargets = vacancyTargets.size(); |
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vacancyTargets.resize((int)(vF * nTargets)); |
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|
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|
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sprintf(painCave.errMsg, "Removing %d atoms from randomly-selected\n" |
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"\tsites between %lf and %lf.", (int) vacancyTargets.size(), |
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vIR, vOR); |
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painCave.isFatal = 0; |
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simError(); |
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|
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isVacancy.clear(); |
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for (int i = 0; i < sites.size(); i++) { |
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bool vac = false; |
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for (int j = 0; j < vacancyTargets.size(); j++) { |
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if (i == vacancyTargets[j]) vac = true; |
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} |
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isVacancy.push_back(vac); |
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} |
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|
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} else { |
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sprintf(painCave.errMsg, "Something is strange about the vacancy\n" |
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"\tinner or outer radii. Check their values."); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
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|
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/* Get number of lattice sites */ |
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int nSites = sites.size() - vacancyTargets.size(); |
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|
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std::vector<Component*> components = simParams->getComponents(); |
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std::vector<RealType> molFractions; |
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std::vector<RealType> shellRadii; |
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std::vector<RealType> molecularMasses; |
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std::vector<int> nMol; |
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std::map<int, int> componentFromSite; |
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nComponents = components.size(); |
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|
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if (args_info.molFraction_given && args_info.shellRadius_given) { |
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sprintf(painCave.errMsg, "Specify either molFraction or shellRadius " |
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"arguments, but not both!"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if (nComponents == 1) { |
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molFractions.push_back(1.0); |
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shellRadii.push_back(particleRadius); |
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} else if (args_info.molFraction_given) { |
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if ((int)args_info.molFraction_given == nComponents) { |
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for (int i = 0; i < nComponents; i++) { |
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molFractions.push_back(args_info.molFraction_arg[i]); |
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} |
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} else if ((int)args_info.molFraction_given == nComponents-1) { |
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RealType remainingFraction = 1.0; |
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for (int i = 0; i < nComponents-1; i++) { |
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molFractions.push_back(args_info.molFraction_arg[i]); |
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remainingFraction -= molFractions[i]; |
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} |
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molFractions.push_back(remainingFraction); |
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} else { |
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sprintf(painCave.errMsg, "nanoparticleBuilder can't figure out molFractions " |
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"for all of the components in the <MetaData> block."); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else if ((int)args_info.shellRadius_given) { |
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if ((int)args_info.shellRadius_given == nComponents) { |
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for (int i = 0; i < nComponents; i++) { |
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shellRadii.push_back(args_info.shellRadius_arg[i]); |
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} |
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} else if ((int)args_info.shellRadius_given == nComponents-1) { |
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for (int i = 0; i < nComponents-1; i++) { |
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shellRadii.push_back(args_info.shellRadius_arg[i]); |
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} |
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shellRadii.push_back(particleRadius); |
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} else { |
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sprintf(painCave.errMsg, "nanoparticleBuilder can't figure out the\n" |
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"\tshell radii for all of the components in the <MetaData> block."); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else { |
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sprintf(painCave.errMsg, "You have a multi-component <MetaData> block,\n" |
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"\tbut have not specified either molFraction or shellRadius arguments."); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if (args_info.molFraction_given) { |
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RealType totalFraction = 0.0; |
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|
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/* Do some simple sanity checking*/ |
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|
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for (int i = 0; i < nComponents; i++) { |
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if (molFractions.at(i) < 0.0) { |
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sprintf(painCave.errMsg, "One of the requested molFractions was" |
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" less than zero!"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (molFractions.at(i) > 1.0) { |
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sprintf(painCave.errMsg, "One of the requested molFractions was" |
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" greater than one!"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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totalFraction += molFractions.at(i); |
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} |
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if (abs(totalFraction - 1.0) > 1e-6) { |
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sprintf(painCave.errMsg, "The sum of molFractions was not close enough to 1.0"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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int remaining = nSites; |
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for (int i=0; i < nComponents-1; i++) { |
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nMol.push_back(int((RealType)nSites * molFractions.at(i))); |
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remaining -= nMol.at(i); |
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} |
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nMol.push_back(remaining); |
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|
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// recompute actual mol fractions and perform final sanity check: |
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|
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int totalMolecules = 0; |
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for (int i=0; i < nComponents; i++) { |
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molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites; |
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totalMolecules += nMol.at(i); |
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} |
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|
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if (totalMolecules != nSites) { |
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sprintf(painCave.errMsg, "Computed total number of molecules is not equal " |
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"to the number of lattice sites!"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else { |
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|
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for (int i = 0; i < shellRadii.size(); i++) { |
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if (shellRadii.at(i) > particleRadius + 1e-6 ) { |
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sprintf(painCave.errMsg, "One of the shellRadius values exceeds the particle Radius."); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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if (shellRadii.at(i) <= 0.0 ) { |
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sprintf(painCave.errMsg, "One of the shellRadius values is smaller than zero!"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
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|
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vector<int> ids; |
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if ((int)args_info.molFraction_given){ |
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sprintf(painCave.errMsg, "Creating a randomized spherical nanoparticle."); |
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painCave.isFatal = 0; |
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simError(); |
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/* Random particle is the default case*/ |
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|
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for (int i = 0; i < sites.size(); i++) |
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if (!isVacancy[i]) ids.push_back(i); |
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|
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std::random_shuffle(ids.begin(), ids.end()); |
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|
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} else{ |
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sprintf(painCave.errMsg, "Creating a core-shell spherical nanoparticle."); |
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painCave.isFatal = 0; |
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simError(); |
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|
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RealType smallestSoFar; |
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int myComponent = -1; |
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nMol.clear(); |
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nMol.resize(nComponents); |
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|
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for (int i = 0; i < sites.size(); i++) { |
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myLoc = sites[i]; |
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myR = myLoc.length(); |
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smallestSoFar = particleRadius; |
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if (!isVacancy[i]) { |
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for (int j = 0; j < nComponents; j++) { |
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if (myR <= shellRadii[j]) { |
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if (shellRadii[j] <= smallestSoFar) { |
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smallestSoFar = shellRadii[j]; |
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myComponent = j; |
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} |
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} |
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} |
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componentFromSite[i] = myComponent; |
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nMol[myComponent]++; |
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} |
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} |
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} |
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|
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outputFileName = args_info.output_arg; |
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|
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//creat new .md file on fly which corrects the number of molecule |
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createMdFile(inputFileName, outputFileName, nMol); |
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|
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if (oldInfo != NULL) |
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delete oldInfo; |
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|
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SimCreator newCreator; |
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SimInfo* NewInfo = newCreator.createSim(outputFileName, false); |
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|
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// Place molecules |
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Molecule* mol; |
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SimInfo::MoleculeIterator mi; |
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mol = NewInfo->beginMolecule(mi); |
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|
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int l = 0; |
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int whichSite = 0; |
| 383 |
|
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for (int i = 0; i < nComponents; i++){ |
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locator = new MoLocator(NewInfo->getMoleculeStamp(i), |
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NewInfo->getForceField()); |
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|
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if (!args_info.molFraction_given) { |
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for (int n = 0; n < sites.size(); n++) { |
| 390 |
if (!isVacancy[n]) { |
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if (componentFromSite[n] == i) { |
| 392 |
mol = NewInfo->getMoleculeByGlobalIndex(l); |
| 393 |
locator->placeMol(sites[n], orientations[n], mol); |
| 394 |
l++; |
| 395 |
} |
| 396 |
} |
| 397 |
} |
| 398 |
} else { |
| 399 |
for (int n = 0; n < nMol.at(i); n++) { |
| 400 |
mol = NewInfo->getMoleculeByGlobalIndex(l); |
| 401 |
locator->placeMol(sites[ids[l]], orientations[ids[l]], mol); |
| 402 |
l++; |
| 403 |
} |
| 404 |
} |
| 405 |
} |
| 406 |
|
| 407 |
//fill Hmat |
| 408 |
hmat(0, 0)= 10.0*particleRadius; |
| 409 |
hmat(0, 1) = 0.0; |
| 410 |
hmat(0, 2) = 0.0; |
| 411 |
|
| 412 |
hmat(1, 0) = 0.0; |
| 413 |
hmat(1, 1) = 10.0*particleRadius; |
| 414 |
hmat(1, 2) = 0.0; |
| 415 |
|
| 416 |
hmat(2, 0) = 0.0; |
| 417 |
hmat(2, 1) = 0.0; |
| 418 |
hmat(2, 2) = 10.0*particleRadius; |
| 419 |
|
| 420 |
//set Hmat |
| 421 |
NewInfo->getSnapshotManager()->getCurrentSnapshot()->setHmat(hmat); |
| 422 |
|
| 423 |
|
| 424 |
//create dumpwriter and write out the coordinates |
| 425 |
writer = new DumpWriter(NewInfo, outputFileName); |
| 426 |
|
| 427 |
if (writer == NULL) { |
| 428 |
sprintf(painCave.errMsg, "Error in creating dumpwriter object "); |
| 429 |
painCave.isFatal = 1; |
| 430 |
simError(); |
| 431 |
} |
| 432 |
|
| 433 |
writer->writeDump(); |
| 434 |
|
| 435 |
// deleting the writer will put the closing at the end of the dump file |
| 436 |
|
| 437 |
delete writer; |
| 438 |
|
| 439 |
// cleanup a by calling sim error..... |
| 440 |
sprintf(painCave.errMsg, "A new OpenMD file called \"%s\" has been " |
| 441 |
"generated.\n", outputFileName.c_str()); |
| 442 |
painCave.isFatal = 0; |
| 443 |
simError(); |
| 444 |
return 0; |
| 445 |
} |
| 446 |
|
| 447 |
void createMdFile(const std::string&oldMdFileName, |
| 448 |
const std::string&newMdFileName, |
| 449 |
std::vector<int> nMol) { |
| 450 |
ifstream oldMdFile; |
| 451 |
ofstream newMdFile; |
| 452 |
const int MAXLEN = 65535; |
| 453 |
char buffer[MAXLEN]; |
| 454 |
|
| 455 |
//create new .md file based on old .md file |
| 456 |
oldMdFile.open(oldMdFileName.c_str()); |
| 457 |
newMdFile.open(newMdFileName.c_str()); |
| 458 |
oldMdFile.getline(buffer, MAXLEN); |
| 459 |
|
| 460 |
int i = 0; |
| 461 |
while (!oldMdFile.eof()) { |
| 462 |
|
| 463 |
//correct molecule number |
| 464 |
if (strstr(buffer, "nMol") != NULL) { |
| 465 |
if(i<nMol.size()){ |
| 466 |
sprintf(buffer, "\tnMol = %i;", nMol.at(i)); |
| 467 |
newMdFile << buffer << std::endl; |
| 468 |
i++; |
| 469 |
} |
| 470 |
} else |
| 471 |
newMdFile << buffer << std::endl; |
| 472 |
|
| 473 |
oldMdFile.getline(buffer, MAXLEN); |
| 474 |
} |
| 475 |
|
| 476 |
oldMdFile.close(); |
| 477 |
newMdFile.close(); |
| 478 |
|
| 479 |
if (i != nMol.size()) { |
| 480 |
sprintf(painCave.errMsg, "Couldn't replace the correct number of nMol\n" |
| 481 |
"\tstatements in component blocks. Make sure that all\n" |
| 482 |
"\tcomponents in the template file have nMol=1"); |
| 483 |
painCave.isFatal = 1; |
| 484 |
simError(); |
| 485 |
} |
| 486 |
|
| 487 |
} |
| 488 |
|
