applications/nanoparticleBuilder/nanoparticleBuilder.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */

#include <cstdlib>
#include <cstdio>
#include <cstring>
#include <cmath>
#include <iostream>
#include <string>
#include <map>
#include <fstream>
#include <algorithm>

#include "config.h"
#include "shapedLatticeSpherical.hpp"
#include "nanoparticleBuilderCmd.h"
#include "lattice/LatticeFactory.hpp"
#include "utils/MoLocator.hpp"
#include "lattice/Lattice.hpp"
#include "brains/Register.hpp"
#include "brains/SimInfo.hpp"
#include "brains/SimCreator.hpp"
#include "io/DumpWriter.hpp"
#include "math/Vector3.hpp"
#include "math/SquareMatrix3.hpp"
#include "utils/StringUtils.hpp"

using namespace std;
using namespace oopse;
void createMdFile(const std::string&oldMdFileName, 
                  const std::string&newMdFileName,
                  int components,int* numMol);

int main(int argc, char *argv []) {
  
  //register force fields
  registerForceFields();
  registerLattice();
  
  gengetopt_args_info args_info;
  std::string latticeType;
  std::string inputFileName;
  std::string outPrefix;
  std::string outMdFileName;
  std::string outInitFileName;

  
  Lattice *simpleLat;
  MoLocator* locator;
  int* numMol;
  int nComponents;
  double latticeConstant;
  std::vector<double> lc;
  double mass;
  const double rhoConvertConst = 1.661;
  double density;
  double particleRadius;
  
  
  Mat3x3d hmat;
  std::vector<Vector3d> latticePos;
  std::vector<Vector3d> latticeOrt;
  int numMolPerCell;
  int nShells; /* Number of shells in nanoparticle*/
  int numSites;
  
  DumpWriter *writer;
  
  // Parse Command Line Arguments
  if (cmdline_parser(argc, argv, &args_info) != 0)
    exit(1);
  
        
  /* get lattice type */
  latticeType = UpperCase(args_info.latticetype_arg);
    
  /* get input file name */
  if (args_info.inputs_num)
    inputFileName = args_info.inputs[0];
  else {
    std::cerr << "You must specify a input file name.\n" << std::endl;
    cmdline_parser_print_help();
    exit(1);
  }
  
  /* parse md file and set up the system */
  SimCreator oldCreator;
  SimInfo* oldInfo = oldCreator.createSim(inputFileName, false);
  
  
  /*calculate lattice constant (in Angstrom)
  latticeConstant = pow(rhoConvertConst * numMolPerCell * mass / density,
                        1.0 / 3.0);*/
  
  latticeConstant = args_info.latticeCnst_arg;
  particleRadius = args_info.radius_arg;
  Globals* simParams = oldInfo->getSimParams();
  
  /* Find out how many different components in this simualtion */
  nComponents =simParams->getNComponents();
  
  /*determine the output file names*/
  if (args_info.output_given){
    outInitFileName = args_info.output_arg;
  }else{
    outInitFileName = getPrefix(inputFileName.c_str()) + ".in";
  }
   
  std::cout <<"Before build shaped lattice. "<<std::endl;
  
  /* create Molocators */
  locator = new MoLocator(oldInfo->getMoleculeStamp(0), oldInfo->getForceField());
  
  /* Create nanoparticle */
  shapedLatticeSpherical nanoParticle(latticeConstant,latticeType,particleRadius);
  
  std::cout <<"Before build getPoints. "<<std::endl;
  /* Build a lattice and get lattice points for this lattice constant */
  vector<Vector3d> nanoParticleSites = nanoParticle.getPoints();
  
  /* Get number of lattice sites */
  numSites = nanoParticleSites.size();
 
 //std::cout <<"numSites are %d "<<numSites<<std::endl;
// std::cout <<"nComponents are %d "<<nComponents<<std::endl;
  numMol = new int[nComponents];
 
  
  /* Random particle is the default case*/
  if (!args_info.ShellRadius_given){
    std::cout << "Creating a random nanoparticle" << std::endl;
    /* Check to see if we have enough components */
    if (nComponents != args_info.molFraction_given + 1){
      std::cerr << "Number of components does not equal molFraction occurances." << std::endl;
      exit(1);
    }
    /* Build the mole fractions and number of molecules of each type */   
    int totComponents = 0;
    for (int i = 0;i<nComponents-2;i++){ /* Figure out Percent for each component */
      numMol[i] = int((double)numSites * args_info.molFraction_arg[i]);
      totComponents += numMol[i];
    }
    numMol[nComponents-1] = numSites - totComponents;
        /* do the iPod thing, Shuffle da vector */
        std::random_shuffle(nanoParticleSites.begin(), nanoParticleSites.end());
  } else{ /*Handle core-shell with multiple components.*/
    std::cout << "Creating a core-shell nanoparticle." << std::endl;
    if (nComponents != args_info.ShellRadius_given + 1){
      std::cerr << "Number of components does not equal ShellRadius occurances." << std::endl;
      exit(1);
    }   
    
  }


   //get the orientation of the cell sites
  //for the same type of molecule in same lattice, it will not change
   latticeOrt = nanoParticle.getPointsOrt();
  
  
  // needed for writing out new md file.
  
    outPrefix = getPrefix(inputFileName.c_str()) + "_" + latticeType;
    outMdFileName = outPrefix + ".md";
  
    //creat new .md file on fly which corrects the number of molecule     
    createMdFile(inputFileName, outMdFileName, nComponents,numMol);
  
  if (oldInfo != NULL)
    delete oldInfo;
  
  
  // We need to read in new siminfo object.     
  //parse md file and set up the system
  //SimCreator NewCreator;
  
  SimInfo* NewInfo = oldCreator.createSim(outMdFileName, false);
  
  
std::cout << "Contents of nanoParticleSites to follow: " << std::endl;
for (int i=0; i< nanoParticleSites.size()
     ; i++) {
  cout<<nanoParticleSites.at(i)<<endl;
}
  // Place molecules
  Molecule* mol;
  SimInfo::MoleculeIterator mi;
  mol = NewInfo->beginMolecule(mi);
 int l = 0;
 for (mol = NewInfo->beginMolecule(mi); mol != NULL; mol = NewInfo->nextMolecule(mi)) {
        locator->placeMol(nanoParticleSites[l], latticeOrt[l], mol);
        l++;
  }
 

  //fill Hmat
  hmat(0, 0)=  latticeConstant;
  hmat(0, 1) = 0.0;
  hmat(0, 2) = 0.0;
  
  hmat(1, 0) = 0.0;
  hmat(1, 1) =  latticeConstant;
  hmat(1, 2) = 0.0;
  
  hmat(2, 0) = 0.0;
  hmat(2, 1) = 0.0;
  hmat(2, 2) =  latticeConstant;
  
  //set Hmat
  NewInfo->getSnapshotManager()->getCurrentSnapshot()->setHmat(hmat);
  
  
  //create dumpwriter and write out the coordinates
  NewInfo->setFinalConfigFileName(outInitFileName);
  writer = new DumpWriter(NewInfo);
  
  if (writer == NULL) {
    std::cerr << "error in creating DumpWriter" << std::endl;
    exit(1);
  }
  
  writer->writeDump();
  std::cout << "new initial configuration file: " << outInitFileName
            << " is generated." << std::endl;
  
  //delete objects
  
  //delete oldInfo and oldSimSetup
  
  if (NewInfo != NULL)
    delete NewInfo;
  
  if (writer != NULL)
    delete writer;      
  cmdline_parser_free(&args_info);
  return 0;
}

void createMdFile(const std::string&oldMdFileName, const std::string&newMdFileName,
                  int components,int* numMol) {
  ifstream oldMdFile;
  ofstream newMdFile;
  const int MAXLEN = 65535;
  char buffer[MAXLEN];
  
  //create new .md file based on old .md file
  oldMdFile.open(oldMdFileName.c_str());
  newMdFile.open(newMdFileName.c_str());
  
  oldMdFile.getline(buffer, MAXLEN);
 
  int i = 0;
  while (!oldMdFile.eof()) {
    
    //correct molecule number
    if (strstr(buffer, "nMol") != NULL) {
        if(i<components){
      sprintf(buffer, "\tnMol = %i;", numMol[i]);                               
      newMdFile << buffer << std::endl;
      i++;
        }
    } else
      newMdFile << buffer << std::endl;
    
    oldMdFile.getline(buffer, MAXLEN);
  }
  
  oldMdFile.close();
  newMdFile.close();
}

Revision:	918
Committed:	Fri Mar 24 20:46:26 2006 UTC (19 years, 1 month ago) by chuckv
Original Path:	*trunk/src/applications/nanoparticleBuilder/nanoparticleBuilder.cpp*
File size:	9499 byte(s)
Log Message:	Debugging changes to nanoparticle builder.
#	User	Rev	Content
1	chuckv	653	/*
2			* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#include <cstdlib>
43			#include <cstdio>
44			#include <cstring>
45			#include <cmath>
46			#include <iostream>
47			#include <string>
48			#include <map>
49			#include <fstream>
50	chuckv	911	#include <algorithm>
51	chuckv	653
52			#include "config.h"
53	chuckv	911	#include "shapedLatticeSpherical.hpp"
54	chuckv	653	#include "nanoparticleBuilderCmd.h"
55			#include "lattice/LatticeFactory.hpp"
56			#include "utils/MoLocator.hpp"
57			#include "lattice/Lattice.hpp"
58			#include "brains/Register.hpp"
59			#include "brains/SimInfo.hpp"
60			#include "brains/SimCreator.hpp"
61			#include "io/DumpWriter.hpp"
62			#include "math/Vector3.hpp"
63			#include "math/SquareMatrix3.hpp"
64			#include "utils/StringUtils.hpp"
65
66			using namespace std;
67			using namespace oopse;
68			void createMdFile(const std::string&oldMdFileName,
69			const std::string&newMdFileName,
70	chuckv	911	int components,int* numMol);
71	chuckv	653
72			int main(int argc, char *argv []) {
73
74			//register force fields
75			registerForceFields();
76			registerLattice();
77
78			gengetopt_args_info args_info;
79			std::string latticeType;
80			std::string inputFileName;
81			std::string outPrefix;
82			std::string outMdFileName;
83			std::string outInitFileName;
84
85
86
87			Lattice *simpleLat;
88	chuckv	911	MoLocator* locator;
89			int* numMol;
90			int nComponents;
91	chuckv	653	double latticeConstant;
92			std::vector<double> lc;
93			double mass;
94			const double rhoConvertConst = 1.661;
95			double density;
96	chuckv	911	double particleRadius;
97	chuckv	653
98
99
100			Mat3x3d hmat;
101			std::vector<Vector3d> latticePos;
102			std::vector<Vector3d> latticeOrt;
103			int numMolPerCell;
104			int nShells; /* Number of shells in nanoparticle*/
105			int numSites;
106
107			DumpWriter *writer;
108
109	chuckv	875	// Parse Command Line Arguments
110	chuckv	653	if (cmdline_parser(argc, argv, &args_info) != 0)
111			exit(1);
112
113
114
115			/* get lattice type */
116			latticeType = UpperCase(args_info.latticetype_arg);
117
118			/* get input file name */
119			if (args_info.inputs_num)
120			inputFileName = args_info.inputs[0];
121			else {
122			std::cerr << "You must specify a input file name.\n" << std::endl;
123			cmdline_parser_print_help();
124			exit(1);
125			}
126
127			/* parse md file and set up the system */
128			SimCreator oldCreator;
129			SimInfo* oldInfo = oldCreator.createSim(inputFileName, false);
130
131
132			/*calculate lattice constant (in Angstrom)
133			latticeConstant = pow(rhoConvertConst * numMolPerCell * mass / density,
134			1.0 / 3.0);*/
135
136			latticeConstant = args_info.latticeCnst_arg;
137			particleRadius = args_info.radius_arg;
138	chuckv	911	Globals* simParams = oldInfo->getSimParams();
139	chuckv	653
140	chuckv	911	/* Find out how many different components in this simualtion */
141			nComponents =simParams->getNComponents();
142	chuckv	653
143			/determine the output file names/
144	chuckv	875	if (args_info.output_given){
145	chuckv	653	outInitFileName = args_info.output_arg;
146	chuckv	875	}else{
147	chuckv	653	outInitFileName = getPrefix(inputFileName.c_str()) + ".in";
148	chuckv	875	}
149	chuckv	911
150	chuckv	918	std::cout <<"Before build shaped lattice. "<<std::endl;
151	chuckv	653
152			/* create Molocators */
153			locator = new MoLocator(oldInfo->getMoleculeStamp(0), oldInfo->getForceField());
154
155	chuckv	911	/* Create nanoparticle */
156			shapedLatticeSpherical nanoParticle(latticeConstant,latticeType,particleRadius);
157	chuckv	918
158			std::cout <<"Before build getPoints. "<<std::endl;
159	chuckv	911	/* Build a lattice and get lattice points for this lattice constant */
160			vector<Vector3d> nanoParticleSites = nanoParticle.getPoints();
161	chuckv	918
162	chuckv	911	/* Get number of lattice sites */
163			numSites = nanoParticleSites.size();
164
165	chuckv	918	//std::cout <<"numSites are %d "<<numSites<<std::endl;
166			// std::cout <<"nComponents are %d "<<nComponents<<std::endl;
167	chuckv	911	numMol = new int[nComponents];
168
169	chuckv	653
170			/* Random particle is the default case*/
171			if (!args_info.ShellRadius_given){
172			std::cout << "Creating a random nanoparticle" << std::endl;
173			/* Check to see if we have enough components */
174			if (nComponents != args_info.molFraction_given + 1){
175			std::cerr << "Number of components does not equal molFraction occurances." << std::endl;
176	chuckv	911	exit(1);
177	chuckv	653	}
178	chuckv	911	/* Build the mole fractions and number of molecules of each type */
179	chuckv	653	int totComponents = 0;
180			for (int i = 0;i<nComponents-2;i++){ /* Figure out Percent for each component */
181			numMol[i] = int((double)numSites * args_info.molFraction_arg[i]);
182			totComponents += numMol[i];
183			}
184			numMol[nComponents-1] = numSites - totComponents;
185	chuckv	911	/* do the iPod thing, Shuffle da vector */
186			std::random_shuffle(nanoParticleSites.begin(), nanoParticleSites.end());
187	chuckv	653	} else{ /Handle core-shell with multiple components./
188			std::cout << "Creating a core-shell nanoparticle." << std::endl;
189			if (nComponents != args_info.ShellRadius_given + 1){
190			std::cerr << "Number of components does not equal ShellRadius occurances." << std::endl;
191	chuckv	911	exit(1);
192			}
193	chuckv	653
194			}
195
196	chuckv	911
197	chuckv	653	//get the orientation of the cell sites
198			//for the same type of molecule in same lattice, it will not change
199	chuckv	911	latticeOrt = nanoParticle.getPointsOrt();
200	chuckv	653
201
202
203			// needed for writing out new md file.
204
205			outPrefix = getPrefix(inputFileName.c_str()) + "_" + latticeType;
206			outMdFileName = outPrefix + ".md";
207
208			//creat new .md file on fly which corrects the number of molecule
209	chuckv	911	createMdFile(inputFileName, outMdFileName, nComponents,numMol);
210	chuckv	653
211			if (oldInfo != NULL)
212			delete oldInfo;
213
214
215			// We need to read in new siminfo object.
216			//parse md file and set up the system
217			//SimCreator NewCreator;
218
219			SimInfo* NewInfo = oldCreator.createSim(outMdFileName, false);
220
221
222	chuckv	918	std::cout << "Contents of nanoParticleSites to follow: " << std::endl;
223			for (int i=0; i< nanoParticleSites.size()
224			; i++) {
225			cout<<nanoParticleSites.at(i)<<endl;
226			}
227	chuckv	911	// Place molecules
228	chuckv	653	Molecule* mol;
229			SimInfo::MoleculeIterator mi;
230			mol = NewInfo->beginMolecule(mi);
231	chuckv	911	int l = 0;
232			for (mol = NewInfo->beginMolecule(mi); mol != NULL; mol = NewInfo->nextMolecule(mi)) {
233	chuckv	918	locator->placeMol(nanoParticleSites[l], latticeOrt[l], mol);
234	chuckv	911	l++;
235			}
236	chuckv	918
237	chuckv	653
238
239
240			//fill Hmat
241	chuckv	911	hmat(0, 0)= latticeConstant;
242	chuckv	653	hmat(0, 1) = 0.0;
243			hmat(0, 2) = 0.0;
244
245			hmat(1, 0) = 0.0;
246	chuckv	911	hmat(1, 1) = latticeConstant;
247	chuckv	653	hmat(1, 2) = 0.0;
248
249			hmat(2, 0) = 0.0;
250			hmat(2, 1) = 0.0;
251	chuckv	911	hmat(2, 2) = latticeConstant;
252	chuckv	653
253			//set Hmat
254			NewInfo->getSnapshotManager()->getCurrentSnapshot()->setHmat(hmat);
255
256
257			//create dumpwriter and write out the coordinates
258			NewInfo->setFinalConfigFileName(outInitFileName);
259			writer = new DumpWriter(NewInfo);
260
261			if (writer == NULL) {
262			std::cerr << "error in creating DumpWriter" << std::endl;
263			exit(1);
264			}
265
266			writer->writeDump();
267			std::cout << "new initial configuration file: " << outInitFileName
268			<< " is generated." << std::endl;
269
270			//delete objects
271
272			//delete oldInfo and oldSimSetup
273
274			if (NewInfo != NULL)
275			delete NewInfo;
276
277			if (writer != NULL)
278	chuckv	911	delete writer;
279	chuckv	653	cmdline_parser_free(&args_info);
280			return 0;
281			}
282
283			void createMdFile(const std::string&oldMdFileName, const std::string&newMdFileName,
284	chuckv	911	int components,int* numMol) {
285	chuckv	653	ifstream oldMdFile;
286			ofstream newMdFile;
287			const int MAXLEN = 65535;
288			char buffer[MAXLEN];
289
290			//create new .md file based on old .md file
291			oldMdFile.open(oldMdFileName.c_str());
292			newMdFile.open(newMdFileName.c_str());
293
294			oldMdFile.getline(buffer, MAXLEN);
295	chuckv	911
296			int i = 0;
297	chuckv	653	while (!oldMdFile.eof()) {
298
299			//correct molecule number
300			if (strstr(buffer, "nMol") != NULL) {
301	chuckv	911	if(i<components){
302			sprintf(buffer, "\tnMol = %i;", numMol[i]);
303	chuckv	653	newMdFile << buffer << std::endl;
304	chuckv	911	i++;
305			}
306	chuckv	653	} else
307			newMdFile << buffer << std::endl;
308
309			oldMdFile.getline(buffer, MAXLEN);
310			}
311
312			oldMdFile.close();
313			newMdFile.close();
314			}
315