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using namespace oopse; |
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void createMdFile(const std::string&oldMdFileName, |
| 69 |
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const std::string&newMdFileName, |
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< |
int components,int* numMol); |
| 70 |
> |
std::vector<int> numMol); |
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int main(int argc, char *argv []) { |
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std::string latticeType; |
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std::string inputFileName; |
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std::string outPrefix; |
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std::string outMdFileName; |
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> |
std::string outputFileName; |
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std::string outInitFileName; |
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int nComponents; |
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double latticeConstant; |
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std::vector<double> lc; |
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< |
double mass; |
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> |
double mass; |
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> |
|
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const double rhoConvertConst = 1.661; |
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double density; |
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double particleRadius; |
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std::vector<Vector3d> latticeOrt; |
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int numMolPerCell; |
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int nShells; /* Number of shells in nanoparticle*/ |
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int numSites; |
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> |
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DumpWriter *writer; |
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/* get lattice type */ |
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latticeType = UpperCase(args_info.latticetype_arg); |
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| 117 |
> |
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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std::cerr << "You must specify a input file name.\n" << std::endl; |
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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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exit(1); |
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> |
simError(); |
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} |
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/* parse md file and set up the system */ |
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SimInfo* oldInfo = oldCreator.createSim(inputFileName, false); |
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/*calculate lattice constant (in Angstrom) |
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latticeConstant = pow(rhoConvertConst * numMolPerCell * mass / density, |
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1.0 / 3.0);*/ |
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latticeConstant = args_info.latticeCnst_arg; |
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particleRadius = args_info.radius_arg; |
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Globals* simParams = oldInfo->getSimParams(); |
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/* Find out how many different components in this simualtion */ |
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nComponents =simParams->getNComponents(); |
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< |
/*determine the output file names*/ |
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if (args_info.output_given){ |
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outInitFileName = args_info.output_arg; |
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}else{ |
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outInitFileName = getPrefix(inputFileName.c_str()) + ".in"; |
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} |
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/* create Molocators */ |
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locator = new MoLocator(oldInfo->getMoleculeStamp(0), oldInfo->getForceField()); |
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/* Create nanoparticle */ |
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shapedLatticeSpherical nanoParticle(latticeConstant,latticeType,particleRadius); |
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/* Build a lattice and get lattice points for this lattice constant */ |
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< |
vector<Vector3d> nanoParticleSites = nanoParticle.getPoints(); |
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> |
vector<Vector3d> sites = nanoParticle.getPoints(); |
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> |
vector<Vector3d> orientations = nanoParticle.getPointsOrt(); |
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> |
|
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> |
std::cout <<"nSites: " << sites.size() << std::endl; |
| 151 |
> |
|
| 152 |
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/* Get number of lattice sites */ |
| 153 |
< |
numSites = nanoParticleSites.size(); |
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> |
int nSites = sites.size(); |
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numMol = new int[nComponents]; |
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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> molecularMasses; |
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> |
std::vector<int> nMol; |
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> |
nComponents = components.size(); |
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< |
/* Random particle is the default case*/ |
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if (!args_info.ShellRadius_given){ |
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< |
std::cout << "Creating a random nanoparticle" << std::endl; |
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/* Check to see if we have enough components */ |
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< |
if (nComponents != args_info.molFraction_given + 1){ |
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std::cerr << "Number of components does not equal molFraction occurances." << std::endl; |
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< |
exit(1); |
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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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> |
} else { |
| 169 |
> |
if (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]); |
| 172 |
> |
} |
| 173 |
> |
} else if (args_info.molFraction_given == nComponents-1) { |
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> |
RealType remainingFraction = 1.0; |
| 175 |
> |
for (int i = 0; i < nComponents-1; i++) { |
| 176 |
> |
molFractions.push_back(args_info.molFraction_arg[i]); |
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> |
remainingFraction -= molFractions[i]; |
| 178 |
> |
} |
| 179 |
> |
molFractions.push_back(remainingFraction); |
| 180 |
> |
} else { |
| 181 |
> |
sprintf(painCave.errMsg, "nanoparticleBuilder can't figure out molFractions " |
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> |
"for all of the components in the <MetaData> block."); |
| 183 |
> |
painCave.isFatal = 1; |
| 184 |
> |
simError(); |
| 185 |
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} |
| 186 |
< |
/* Build the mole fractions and number of molecules of each type */ |
| 187 |
< |
int totComponents = 0; |
| 188 |
< |
for (int i = 0;i<nComponents-2;i++){ /* Figure out Percent for each component */ |
| 189 |
< |
numMol[i] = int((double)numSites * args_info.molFraction_arg[i]); |
| 190 |
< |
totComponents += numMol[i]; |
| 186 |
> |
} |
| 187 |
> |
|
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> |
RealType totalFraction = 0.0; |
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> |
|
| 190 |
> |
/* Do some simple sanity checking*/ |
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> |
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> |
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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!"); |
| 198 |
> |
painCave.isFatal = 1; |
| 199 |
> |
simError(); |
| 200 |
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} |
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< |
numMol[nComponents-1] = numSites - totComponents; |
| 202 |
< |
/* do the iPod thing, Shuffle da vector */ |
| 203 |
< |
std::random_shuffle(nanoParticleSites.begin(), nanoParticleSites.end()); |
| 201 |
> |
if (molFractions.at(i) > 1.0) { |
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> |
sprintf(painCave.errMsg, "One of the requested molFractions was" |
| 203 |
> |
" greater than one!"); |
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> |
painCave.isFatal = 1; |
| 205 |
> |
simError(); |
| 206 |
> |
} |
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> |
totalFraction += molFractions.at(i); |
| 208 |
> |
} |
| 209 |
> |
if (abs(totalFraction - 1.0) > 1e-6) { |
| 210 |
> |
sprintf(painCave.errMsg, "The sum of molFractions was not close enough to 1.0"); |
| 211 |
> |
painCave.isFatal = 1; |
| 212 |
> |
simError(); |
| 213 |
> |
} |
| 214 |
> |
|
| 215 |
> |
int remaining = nSites; |
| 216 |
> |
for (int i=0; i < nComponents-1; i++) { |
| 217 |
> |
nMol.push_back(int((RealType)nSites * molFractions.at(i))); |
| 218 |
> |
remaining -= nMol.at(i); |
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> |
} |
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> |
nMol.push_back(remaining); |
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> |
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> |
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> |
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> |
// recompute actual mol fractions and perform final sanity check: |
| 225 |
> |
|
| 226 |
> |
int totalMolecules = 0; |
| 227 |
> |
RealType totalMass = 0.0; |
| 228 |
> |
for (int i=0; i < nComponents; i++) { |
| 229 |
> |
molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites; |
| 230 |
> |
totalMolecules += nMol.at(i); |
| 231 |
> |
molecularMasses.push_back(getMolMass(oldInfo->getMoleculeStamp(i), |
| 232 |
> |
oldInfo->getForceField())); |
| 233 |
> |
totalMass += (RealType)(nMol.at(i)) * molecularMasses.at(i); |
| 234 |
> |
} |
| 235 |
> |
RealType avgMass = totalMass / (RealType) totalMolecules; |
| 236 |
> |
|
| 237 |
> |
if (totalMolecules != nSites) { |
| 238 |
> |
sprintf(painCave.errMsg, "Computed total number of molecules is not equal " |
| 239 |
> |
"to the number of lattice sites!"); |
| 240 |
> |
painCave.isFatal = 1; |
| 241 |
> |
simError(); |
| 242 |
> |
} |
| 243 |
> |
|
| 244 |
> |
|
| 245 |
> |
|
| 246 |
> |
|
| 247 |
> |
vector<int> ids; |
| 248 |
> |
for (int i = 0; i < sites.size(); i++) ids.push_back(i); |
| 249 |
> |
/* Random particle is the default case*/ |
| 250 |
> |
if (!args_info.ShellRadius_given){ |
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> |
/* do the iPod thing, Shuffle da vector */ |
| 252 |
> |
std::random_shuffle(ids.begin(), ids.end()); |
| 253 |
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} else{ /*Handle core-shell with multiple components.*/ |
| 254 |
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std::cout << "Creating a core-shell nanoparticle." << std::endl; |
| 255 |
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if (nComponents != args_info.ShellRadius_given + 1){ |
| 256 |
< |
std::cerr << "Number of components does not equal ShellRadius occurances." << std::endl; |
| 257 |
< |
exit(1); |
| 256 |
> |
sprintf(painCave.errMsg, "Number of .md components " |
| 257 |
> |
"does not match the number of shell radius specifications"); |
| 258 |
> |
painCave.isFatal = 1; |
| 259 |
> |
simError(); |
| 260 |
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} |
| 261 |
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|
| 262 |
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} |
| 263 |
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|
| 191 |
– |
|
| 192 |
– |
//get the orientation of the cell sites |
| 193 |
– |
//for the same type of molecule in same lattice, it will not change |
| 194 |
– |
latticeOrt = nanoParticle.getPointsOrt(); |
| 264 |
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| 265 |
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| 266 |
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|
| 267 |
< |
// needed for writing out new md file. |
| 267 |
> |
outputFileName = args_info.output_arg; |
| 268 |
> |
|
| 269 |
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|
| 270 |
< |
outPrefix = getPrefix(inputFileName.c_str()) + "_" + latticeType; |
| 271 |
< |
outMdFileName = outPrefix + ".md"; |
| 270 |
> |
//creat new .md file on fly which corrects the number of molecule |
| 271 |
> |
createMdFile(inputFileName, outputFileName, nMol); |
| 272 |
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|
| 203 |
– |
//creat new .md file on fly which corrects the number of molecule |
| 204 |
– |
createMdFile(inputFileName, outMdFileName, nComponents,numMol); |
| 205 |
– |
|
| 273 |
|
if (oldInfo != NULL) |
| 274 |
|
delete oldInfo; |
| 275 |
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|
| 277 |
|
// We need to read in new siminfo object. |
| 278 |
|
//parse md file and set up the system |
| 279 |
|
//SimCreator NewCreator; |
| 280 |
+ |
SimCreator newCreator; |
| 281 |
+ |
SimInfo* NewInfo = newCreator.createSim(outputFileName, false); |
| 282 |
|
|
| 214 |
– |
SimInfo* NewInfo = oldCreator.createSim(outMdFileName, false); |
| 283 |
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|
| 216 |
– |
|
| 284 |
|
// Place molecules |
| 285 |
|
Molecule* mol; |
| 286 |
|
SimInfo::MoleculeIterator mi; |
| 287 |
|
mol = NewInfo->beginMolecule(mi); |
| 288 |
< |
int l = 0; |
| 289 |
< |
for (mol = NewInfo->beginMolecule(mi); mol != NULL; mol = NewInfo->nextMolecule(mi)) { |
| 290 |
< |
locator->placeMol(latticePos[l], latticeOrt[l], mol); |
| 291 |
< |
l++; |
| 288 |
> |
int l = 0; |
| 289 |
> |
|
| 290 |
> |
for (int i = 0; i < nComponents; i++){ |
| 291 |
> |
locator = new MoLocator(NewInfo->getMoleculeStamp(i), |
| 292 |
> |
NewInfo->getForceField()); |
| 293 |
> |
for (int n = 0; n < nMol.at(i); n++) { |
| 294 |
> |
mol = NewInfo->getMoleculeByGlobalIndex(l); |
| 295 |
> |
locator->placeMol(sites[ids[l]], orientations[ids[l]], mol); |
| 296 |
> |
l++; |
| 297 |
> |
} |
| 298 |
|
} |
| 299 |
+ |
|
| 300 |
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|
| 227 |
– |
|
| 228 |
– |
|
| 229 |
– |
|
| 230 |
– |
|
| 301 |
|
|
| 302 |
|
//fill Hmat |
| 303 |
< |
hmat(0, 0)= latticeConstant; |
| 303 |
> |
hmat(0, 0)= 2.0*particleRadius; |
| 304 |
|
hmat(0, 1) = 0.0; |
| 305 |
|
hmat(0, 2) = 0.0; |
| 306 |
|
|
| 307 |
|
hmat(1, 0) = 0.0; |
| 308 |
< |
hmat(1, 1) = latticeConstant; |
| 308 |
> |
hmat(1, 1) = 2.0*particleRadius; |
| 309 |
|
hmat(1, 2) = 0.0; |
| 310 |
|
|
| 311 |
|
hmat(2, 0) = 0.0; |
| 312 |
|
hmat(2, 1) = 0.0; |
| 313 |
< |
hmat(2, 2) = latticeConstant; |
| 313 |
> |
hmat(2, 2) = 2.0*particleRadius; |
| 314 |
|
|
| 315 |
|
//set Hmat |
| 316 |
|
NewInfo->getSnapshotManager()->getCurrentSnapshot()->setHmat(hmat); |
| 317 |
|
|
| 318 |
|
|
| 319 |
|
//create dumpwriter and write out the coordinates |
| 320 |
< |
NewInfo->setFinalConfigFileName(outInitFileName); |
| 251 |
< |
writer = new DumpWriter(NewInfo); |
| 320 |
> |
writer = new DumpWriter(NewInfo,outputFileName); |
| 321 |
|
|
| 322 |
|
if (writer == NULL) { |
| 323 |
< |
std::cerr << "error in creating DumpWriter" << std::endl; |
| 324 |
< |
exit(1); |
| 323 |
> |
sprintf(painCave.errMsg, "Error in creating dumpwrite object "); |
| 324 |
> |
painCave.isFatal = 1; |
| 325 |
> |
simError(); |
| 326 |
|
} |
| 327 |
|
|
| 328 |
|
writer->writeDump(); |
| 329 |
|
std::cout << "new initial configuration file: " << outInitFileName |
| 330 |
|
<< " is generated." << std::endl; |
| 331 |
< |
|
| 332 |
< |
//delete objects |
| 333 |
< |
|
| 334 |
< |
//delete oldInfo and oldSimSetup |
| 335 |
< |
|
| 336 |
< |
if (NewInfo != NULL) |
| 337 |
< |
delete NewInfo; |
| 338 |
< |
|
| 339 |
< |
if (writer != NULL) |
| 340 |
< |
delete writer; |
| 271 |
< |
cmdline_parser_free(&args_info); |
| 331 |
> |
|
| 332 |
> |
|
| 333 |
> |
// deleting the writer will put the closing at the end of the dump file |
| 334 |
> |
delete writer; |
| 335 |
> |
|
| 336 |
> |
// cleanup a by calling sim error..... |
| 337 |
> |
sprintf(painCave.errMsg, "A new OOPSE MD file called \"%s\" has been " |
| 338 |
> |
"generated.\n", outputFileName.c_str()); |
| 339 |
> |
painCave.isFatal = 0; |
| 340 |
> |
simError(); |
| 341 |
|
return 0; |
| 342 |
|
} |
| 343 |
|
|
| 344 |
|
void createMdFile(const std::string&oldMdFileName, const std::string&newMdFileName, |
| 345 |
< |
int components,int* numMol) { |
| 345 |
> |
std::vector<int> nMol) { |
| 346 |
|
ifstream oldMdFile; |
| 347 |
|
ofstream newMdFile; |
| 348 |
|
const int MAXLEN = 65535; |
| 359 |
|
|
| 360 |
|
//correct molecule number |
| 361 |
|
if (strstr(buffer, "nMol") != NULL) { |
| 362 |
< |
if(i<components){ |
| 363 |
< |
sprintf(buffer, "\tnMol = %i;", numMol[i]); |
| 364 |
< |
newMdFile << buffer << std::endl; |
| 365 |
< |
i++; |
| 366 |
< |
} |
| 362 |
> |
if(i<nMol.size()){ |
| 363 |
> |
sprintf(buffer, "\tnMol = %i;", nMol.at(i)); |
| 364 |
> |
newMdFile << buffer << std::endl; |
| 365 |
> |
i++; |
| 366 |
> |
} |
| 367 |
|
} else |
| 368 |
|
newMdFile << buffer << std::endl; |
| 369 |
|
|
