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root/group/trunk/OOPSE-1.0/utils/sysbuilder/simpleBuilder.cpp
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Comparing trunk/OOPSE-1.0/utils/sysbuilder/simpleBuilder.cpp (file contents):
Revision 1429 by tim, Wed Jul 28 20:29:49 2004 UTC vs.
Revision 1435 by tim, Thu Jul 29 18:16:16 2004 UTC

# Line 20 | Line 20 | void createMdFile(const string& oldMdFileName, const s
20   using namespace std;
21  
22   void createMdFile(const string& oldMdFileName, const string& newMdFileName, int numMol);
23 + double getMolMass(MoleculeStamp* molStamp, ForceFields* myFF);
24  
25   int main( int argc, char* argv[]){
26  
# Line 28 | Line 29 | int main( int argc, char* argv[]){
29    string inputFileName;
30    string outPrefix;
31    string outMdFileName;
31 –  string outInitFileName;
32    SimInfo* oldInfo;
33 –  SimInfo* newInfo;
33    SimSetup* oldSimSetup;
35 –  SimSetup* newSimSetup;
34    BaseLattice* simpleLat;
35    int numMol;
36    double latticeConstant;
37    vector<double> lc;
38    double mass;
39 +  const double rhoConvertConst = 1.661;
40    double density;
41    int nx, ny, nz;
42    double Hmat[3][3];
# Line 47 | Line 46 | int main( int argc, char* argv[]){
46    int numMolPerCell;
47    int curMolIndex;
48    DumpWriter* writer;
49 <
49 >  
50    // parse command line arguments
52 –
51    if (cmdline_parser (argc, argv, &args_info) != 0)
52      exit(1) ;
53  
54 +  //process density
55    if(!args_info.density_given && !args_info.ndensity_given){
56 <    cerr << "density or number density must be given" << endl;
57 <    return false;
56 >    cerr << "SimpleBuilder Error: density or number density must be given" << endl;
57 >    cmdline_parser_print_help();
58 >    exit(1);
59    }
60 +  else if(args_info.density_given){
61 +    if( args_info.ndensity_given)
62 +      cerr << "SimpleBuilder Warning: both of density and number density are given, use density" << endl;
63 +    
64 +    density = args_info.density_arg;
65 +  }
66 +  else if(args_info.ndensity_given){
67 +    //convert number density to density
68 +  }
69  
70 +
71 +  //get lattice type
72    latticeType = UpperCase(args_info.latticetype_arg);
73    if(!LatticeFactory::getInstance()->hasLatticeCreator(latticeType)){
74      cerr << latticeType << " is an invalid lattice type" << endl;
75      cerr << LatticeFactory::getInstance()->toString() << endl;
76      exit(1);
77    }
78 <        
78 >
79 >  //get the number of unit cell
80    nx = args_info.nx_arg;
81    if(nx <= 0){
82      cerr << "The number of unit cell in h direction must be greater than 0" << endl;
# Line 101 | Line 113 | int main( int argc, char* argv[]){
113      outPrefix = getPrefix(inputFileName.c_str()) + "_" + latticeType;
114    
115    outMdFileName = outPrefix + ".md";
104 –  outInitFileName = outPrefix + ".in";
116  
117    //parse md file and set up the system
118    oldInfo = new SimInfo;
# Line 115 | Line 126 | int main( int argc, char* argv[]){
126       cerr << "error in creating SimSetup" << endl;
127       exit(1);
128    }
129 <    
129 >
130 >  oldSimSetup->suspendInit();
131    oldSimSetup->setSimInfo(oldInfo );
132    oldSimSetup->parseFile(&inputFileName[0] );
133 <
134 <
133 >  oldSimSetup->createSim();
134 >  
135    if(oldInfo->nComponents >=2){
136        cerr << "can not build the system with more than two components" << endl;
137        exit(1);
138    }
139 <
139 >  
140 >  //get mass of molecule.
141 >  //Due to the design of OOPSE, given atom type, we have to query forcefiled to get the mass
142 >  mass = getMolMass(oldInfo->compStamps[0], oldSimSetup->getForceField());
143 >  
144    //creat lattice
145          simpleLat = LatticeFactory::getInstance()->createLattice(latticeType);
146          if(simpleLat == NULL){
# Line 132 | Line 148 | int main( int argc, char* argv[]){
148                  exit(1);
149          }
150  
135 –
151    numMolPerCell = simpleLat->getNumSitesPerCell();
137 –  //calculate lattice constant
138 –  latticeConstant = pow(numMolPerCell * mass /density, 1.0/3.0);
152    
153 +  //calculate lattice constant (in Angstrom)
154 +  latticeConstant = pow(rhoConvertConst * numMolPerCell * mass /density, 1.0/3.0);
155 +  
156    //set lattice constant
157    lc.push_back(latticeConstant);
158    simpleLat->setLatticeConstant(lc);
159    
160 <  //calculate the total
161 <  numMol = args_info.nx_arg * args_info.ny_arg * args_info.nz_arg * numMolPerCell;
160 >  //calculate the total number of molecules
161 >  numMol = nx * ny * nz * numMolPerCell;
162  
163 +  if (oldInfo->n_mol != numMol){
164 +    //creat new .md file on fly which corrects the number of molecule
165 +    createMdFile(inputFileName, outMdFileName, numMol);
166 +    cerr << "SimpleBuilder Error: the number of molecule and the density are not matched" <<endl;
167 +    cerr << "A new .md file: " << outMdFileName << " is generated, use it to rerun the simpleBuilder" << endl;
168 +    exit(1);
169 +  }
170 +
171 +  //allocat memory for storing pos, vel and etc
172 +  oldInfo->getConfiguration()->createArrays(oldInfo->n_atoms);
173 +  for (int i = 0; i < oldInfo->n_atoms; i++)
174 +    oldInfo->atoms[i]->setCoords();  
175 +
176 +  //creat Molocator
177 +  locator = new MoLocator(oldInfo->compStamps[0], oldSimSetup->getForceField());
178 +
179    //fill Hmat
180    Hmat[0][0] = nx * latticeConstant;
181    Hmat[0][1] = 0.0;
182    Hmat[0][2] = 0.0;
183  
184 <  Hmat[1][0] = ny * latticeConstant;
185 <  Hmat[1][1] = 0.0;
184 >  Hmat[1][0] = 0.0;
185 >  Hmat[1][1] = ny * latticeConstant;
186    Hmat[1][2] = 0.0;
187  
188 <  Hmat[2][0] = nz * latticeConstant;
189 <  Hmat[2][1] = 0.0;
190 <  Hmat[2][2] = 0.0;
159 <  
160 <  //creat new .md file on fly
161 <  createMdFile(inputFileName, outMdFileName, numMol);
188 >  Hmat[2][0] = 0.0;
189 >  Hmat[2][1] = 0.0;
190 >  Hmat[2][2] = nz * latticeConstant ;
191  
163 –  //parse new .md file and set up the system
164 –  newInfo = new SimInfo;
165 –  if(newInfo == NULL){
166 –     cerr << "error in creating SimInfo" << endl;
167 –     exit(1);
168 –  }
169 –
170 –  newSimSetup = new SimSetup();  
171 –  if(newSimSetup == NULL){
172 –     cerr << "error in creating SimSetup" << endl;
173 –     exit(1);
174 –  }
175 –    
176 –  newSimSetup->setSimInfo(newInfo );
177 –  newSimSetup->parseFile(&outMdFileName[0] );
178 –  newSimSetup->createSim();
179 –
192    //set Hmat
193 <  newInfo->setBoxM(Hmat);
194 <
183 <  //allocat memory for storing pos, vel and etc
184 <  newInfo->getConfiguration()->createArrays(newInfo->n_atoms);
185 <  for (int i = 0; i < newInfo->n_atoms; i++)
186 <    newInfo->atoms[i]->setCoords();  
187 <
188 <  //creat Molocator
189 <  locator = new MoLocator(newInfo->compStamps[0], newSimSetup->getForceField());
190 <
193 >  oldInfo->setBoxM(Hmat);
194 >  
195    //place the molecules
196  
197    curMolIndex = 0;
# Line 204 | Line 208 | int main( int argc, char* argv[]){
208            simpleLat->getLatticePointsPos(latticePos, i, j, k);
209  
210            for(int l = 0; l < numMolPerCell; l++)
211 <            locator->placeMol(latticePos[l], latticeOrt[l], &(newInfo->molecules[curMolIndex++]));
211 >            locator->placeMol(latticePos[l], latticeOrt[l], &(oldInfo->molecules[curMolIndex++]));
212         }
213      }
214    }
215  
216    //create dumpwriter and write out the coordinates
217 <  writer = new DumpWriter( newInfo );
217 >  writer = new DumpWriter( oldInfo );
218    if(writer == NULL){
219      cerr << "error in creating DumpWriter" << endl;
220      exit(1);    
221    }
222    writer->writeFinal(0);
219 –
223    
224    //delete objects
225 <  if(!oldInfo)
225 >
226 >  //delete oldInfo and oldSimSetup
227 >  if(oldInfo != NULL)
228       delete oldInfo;
229    
230 <  if(!oldSimSetup)
231 <     delete oldSimSetup;
227 <
228 <  if(!newInfo)
229 <     delete newInfo;
230 >  if(oldSimSetup != NULL)
231 >     delete oldSimSetup;
232    
231 –  if(!newSimSetup)
232 –     delete newSimSetup;
233 –
233    if (writer != NULL)
234      delete writer;
235    return 0;
# Line 241 | Line 240 | void createMdFile(const string& oldMdFileName, const s
240    ofstream newMdFile;
241    const int MAXLEN = 65535;
242    char buffer[MAXLEN];
244 –  string line;
243  
244    //create new .md file based on old .md file
245    oldMdFile.open(oldMdFileName.c_str());
# Line 250 | Line 248 | void createMdFile(const string& oldMdFileName, const s
248    oldMdFile.getline(buffer, MAXLEN);
249    while(!oldMdFile.eof()){
250  
251 <    if(line.find("nMol") < line.size()){
252 <      
251 >    //correct molecule number
252 >    if(strstr(buffer, "nMol") !=NULL){      
253        sprintf(buffer, "\t\tnMol = %d;", numMol);
254        newMdFile << buffer << endl;
255      }
# Line 265 | Line 263 | void createMdFile(const string& oldMdFileName, const s
263    newMdFile.close();
264  
265   }
266 +
267 + double getMolMass(MoleculeStamp* molStamp, ForceFields* myFF){
268 +  int nAtoms;
269 +  AtomStamp* currAtomStamp;
270 +  double totMass;
271 +  
272 +  totMass = 0;
273 +  nAtoms = molStamp->getNAtoms();
274 +
275 +  for(size_t i=0; i<nAtoms; i++){
276 +    currAtomStamp = molStamp->getAtom(i);
277 +    totMass += myFF->getAtomTypeMass(currAtomStamp->getType());
278 +  }
279 +
280 +  return totMass;
281 + }

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