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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 1431 by tim, Wed Jul 28 20:29:49 2004 UTC vs.
Revision 1432 by tim, Thu Jul 29 03:31:50 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 38 | Line 39 | int main( int argc, char* argv[]){
39    double latticeConstant;
40    vector<double> lc;
41    double mass;
42 +  const double rhoConvertConst = 1.661;
43    double density;
44    int nx, ny, nz;
45    double Hmat[3][3];
# Line 47 | Line 49 | int main( int argc, char* argv[]){
49    int numMolPerCell;
50    int curMolIndex;
51    DumpWriter* writer;
52 <
52 >  
53    // parse command line arguments
52 –
54    if (cmdline_parser (argc, argv, &args_info) != 0)
55      exit(1) ;
56  
57 +  //process density
58    if(!args_info.density_given && !args_info.ndensity_given){
59 <    cerr << "density or number density must be given" << endl;
60 <    return false;
59 >    cerr << "SimpleBuilder Error: density or number density must be given" << endl;
60 >    cmdline_parser_print_help();
61 >    exit(1);
62    }
63 +  else if(args_info.density_given){
64 +    if( args_info.ndensity_given)
65 +      cerr << "SimpleBuilder Warning: both of density and number density are given, use density" << endl;
66 +    
67 +    density = args_info.density_arg;
68 +  }
69 +  else if(args_info.ndensity_given){
70 +    //convert number density to density
71 +  }
72  
73 +
74 +  //get lattice type
75    latticeType = UpperCase(args_info.latticetype_arg);
76    if(!LatticeFactory::getInstance()->hasLatticeCreator(latticeType)){
77      cerr << latticeType << " is an invalid lattice type" << endl;
78      cerr << LatticeFactory::getInstance()->toString() << endl;
79      exit(1);
80    }
81 <        
81 >
82 >  //get the number of unit cell
83    nx = args_info.nx_arg;
84    if(nx <= 0){
85      cerr << "The number of unit cell in h direction must be greater than 0" << endl;
# Line 118 | Line 133 | int main( int argc, char* argv[]){
133      
134    oldSimSetup->setSimInfo(oldInfo );
135    oldSimSetup->parseFile(&inputFileName[0] );
136 <
122 <
136 >  oldSimSetup->createSim();
137    if(oldInfo->nComponents >=2){
138        cerr << "can not build the system with more than two components" << endl;
139        exit(1);
140    }
141  
142 +  
143 +  //get mass of molecule.
144 +  //Due to the design of OOPSE, given atom type, we have to query forcefiled to get the mass
145 +  mass = getMolMass(oldInfo->compStamps[0], oldSimSetup->getForceField());
146 +  
147    //creat lattice
148          simpleLat = LatticeFactory::getInstance()->createLattice(latticeType);
149          if(simpleLat == NULL){
# Line 132 | Line 151 | int main( int argc, char* argv[]){
151                  exit(1);
152          }
153  
135 –
154    numMolPerCell = simpleLat->getNumSitesPerCell();
137 –  //calculate lattice constant
138 –  latticeConstant = pow(numMolPerCell * mass /density, 1.0/3.0);
155    
156 +  //calculate lattice constant (in Angstrom)
157 +  latticeConstant = pow(rhoConvertConst * numMolPerCell * mass /density, 1.0/3.0);
158 +  
159    //set lattice constant
160    lc.push_back(latticeConstant);
161    simpleLat->setLatticeConstant(lc);
162    
163 <  //calculate the total
163 >  //calculate the total number of molecules
164    numMol = args_info.nx_arg * args_info.ny_arg * args_info.nz_arg * numMolPerCell;
146 –
147 –  //fill Hmat
148 –  Hmat[0][0] = nx * latticeConstant;
149 –  Hmat[0][1] = 0.0;
150 –  Hmat[0][2] = 0.0;
151 –
152 –  Hmat[1][0] = ny * latticeConstant;
153 –  Hmat[1][1] = 0.0;
154 –  Hmat[1][2] = 0.0;
155 –
156 –  Hmat[2][0] = nz * latticeConstant;
157 –  Hmat[2][1] = 0.0;
158 –  Hmat[2][2] = 0.0;
165    
166    //creat new .md file on fly
167    createMdFile(inputFileName, outMdFileName, numMol);
# Line 166 | Line 172 | int main( int argc, char* argv[]){
172       cerr << "error in creating SimInfo" << endl;
173       exit(1);
174    }
175 <
175 >  
176    newSimSetup = new SimSetup();  
177    if(newSimSetup == NULL){
178       cerr << "error in creating SimSetup" << endl;
# Line 177 | Line 183 | int main( int argc, char* argv[]){
183    newSimSetup->parseFile(&outMdFileName[0] );
184    newSimSetup->createSim();
185  
180 –  //set Hmat
181 –  newInfo->setBoxM(Hmat);
182 –
186    //allocat memory for storing pos, vel and etc
187    newInfo->getConfiguration()->createArrays(newInfo->n_atoms);
188    for (int i = 0; i < newInfo->n_atoms; i++)
# Line 188 | Line 191 | int main( int argc, char* argv[]){
191    //creat Molocator
192    locator = new MoLocator(newInfo->compStamps[0], newSimSetup->getForceField());
193  
194 +  //fill Hmat
195 +  Hmat[0][0] = nx * latticeConstant;
196 +  Hmat[0][1] = 0.0;
197 +  Hmat[0][2] = 0.0;
198 +
199 +  Hmat[1][0] = ny * latticeConstant;
200 +  Hmat[1][1] = 0.0;
201 +  Hmat[1][2] = 0.0;
202 +
203 +  Hmat[2][0] = nz * latticeConstant;
204 +  Hmat[2][1] = 0.0;
205 +  Hmat[2][2] = 0.0;
206 +
207 +  //set Hmat
208 +  newInfo->setBoxM(Hmat);
209 +  
210    //place the molecules
211  
212    curMolIndex = 0;
# Line 216 | Line 235 | int main( int argc, char* argv[]){
235      exit(1);    
236    }
237    writer->writeFinal(0);
219 –
238    
239    //delete objects
240    if(!oldInfo)
# Line 265 | Line 283 | void createMdFile(const string& oldMdFileName, const s
283    newMdFile.close();
284  
285   }
286 +
287 + double getMolMass(MoleculeStamp* molStamp, ForceFields* myFF){
288 +  int nAtoms;
289 +  AtomStamp* currAtomStamp;
290 +  double totMass;
291 +  
292 +  totMass = 0;
293 +  nAtoms = molStamp->getNAtoms();
294 +
295 +  for(size_t i=0; i<nAtoms; i++){
296 +    currAtomStamp = molStamp->getAtom(i);
297 +    totMass += myFF->getAtomTypeMass(currAtomStamp->getType());
298 +  }
299 +
300 +  return totMass;
301 + }

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