// Load Species information from XYZ file
bool Species::loadFromXYZ(const char* filename)
{
Messenger::print("Loading XYZ data from file '%s'\n", filename);
// Open the specified file...
LineParser parser;
parser.openInput(filename);
if (!parser.isFileGoodForReading())
{
Messenger::error("Couldn't open XYZ file '%s'.\n", filename);
return false;
}
// Clear any existing data
clear();
// Simple format - first line is number of atoms, next line is title, then follow atoms/coordinates, one atom per line
parser.getArgsDelim(LineParser::Defaults);
int nAtoms = parser.argi(0);
parser.readNextLine(LineParser::Defaults);
name_ = parser.line();
int el, success;
for (int n=0; n<nAtoms; ++n)
{
success = parser.getArgsDelim(LineParser::Defaults);
if (success != 0)
{
parser.closeFiles();
Messenger::error("Couldn't read Atom %i from file '%s'\n", n+1, filename);
return false;
}
el = PeriodicTable::find(parser.argc(0));
if (el == -1) el = 0;
SpeciesAtom* i = addAtom(el, parser.argd(1), parser.argd(2),parser.argd(3));
if (parser.hasArg(4)) i->setCharge(parser.argd(4));
}
Messenger::print("Succesfully loaded XYZ data from file '%s'.\n", filename);
parser.closeFiles();
return true;
}
// Parse Simulation block
bool SimulationBlock::parse(LineParser& parser, DUQ* duq)
{
Messenger::print("\nParsing %s block...\n", InputBlocks::inputBlock(InputBlocks::SimulationBlock));
bool blockDone = false, error = false;
while (!parser.eofOrBlank(duq->worldPool()))
{
// Read in a line, which should contain a keyword and a minimum number of arguments
parser.getArgsDelim(duq->worldPool(), LineParser::SkipBlanks+LineParser::UseQuotes);
SimulationBlock::SimulationKeyword simKeyword = SimulationBlock::keyword(parser.argc(0));
if ((simKeyword != SimulationBlock::nSimulationKeywords) && ((parser.nArgs()-1) < SimulationBlock::nArguments(simKeyword)))
{
Messenger::error("Not enough arguments given to '%s' keyword.\n", SimulationBlock::keyword(simKeyword));
error = true;
break;
}
switch (simKeyword)
{
case (SimulationBlock::BoxNormalisationPointsKeyword):
duq->setBoxNormalisationPoints(parser.argi(1));
break;
case (SimulationBlock::EndSimulationKeyword):
Messenger::print("Found end of %s block.\n", InputBlocks::inputBlock(InputBlocks::SimulationBlock));
blockDone = true;
break;
case (SimulationBlock::MaxIterationsKeyword):
duq->setMaxIterations(parser.argi(1));
break;
case (SimulationBlock::ParallelStrategyKeyword):
if (DUQ::parallelStrategy(parser.argc(1)) == DUQ::nParallelStrategies)
{
Messenger::error("Unrecognised parallel strategy '%s'.\n", parser.argc(1));
error = true;
}
else duq->setParallelStrategy(DUQ::parallelStrategy(parser.argc(1)));
break;
case (SimulationBlock::SeedKeyword):
duq->setSeed(parser.argi(1));
break;
case (SimulationBlock::WindowFunctionKeyword):
if (Data2D::windowFunction(parser.argc(1)) == Data2D::nWindowFunctions)
{
Messenger::error("Unrecognised window function '%s'.\n", parser.argc(1));
error = true;
}
else duq->setWindowFunction(Data2D::windowFunction(parser.argc(1)));
break;
case (SimulationBlock::nSimulationKeywords):
Messenger::print("Unrecognised %s block keyword found - '%s'\n", InputBlocks::inputBlock(InputBlocks::SimulationBlock), parser.argc(0));
InputBlocks::printValidKeywords(InputBlocks::SimulationBlock);
error = true;
break;
default:
printf("DEV_OOPS - %s block keyword '%s' not accounted for.\n", InputBlocks::inputBlock(InputBlocks::SimulationBlock), SimulationBlock::keyword(simKeyword));
error = true;
break;
}
// Error encountered?
if (error) break;
// End of block?
if (blockDone) break;
}
return (!error);
}