Example #1
0
// 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;
}
Example #2
0
ATEN_USING_NAMESPACE

// Load includes
void Aten::loadEncoderDefinitions()
{
	Messenger::enter("Aten::loadEncoderDefinitions");

	QString encoderDefsFile = dataDirectoryFile("external/encoders.txt");
	Messenger::print(Messenger::Verbose, "Looking for encoder definitions (%s)...", qPrintable(encoderDefsFile));
	
	LineParser parser;
	parser.openInput(encoderDefsFile);
	if (!parser.isFileGoodForReading())
	{
		Messenger::print("Unable to open encoder definitions file.\n");
		return;
	}

	// Read in encoder definitions from file
	QString keyword;
	EncoderDefinition::EncoderDefinitionKeyword edk;
	EncoderDefinition* encoder = NULL;
	ExternalCommand* command = NULL;
	while (!parser.eofOrBlank())
	{
		// Read first argument from file, which is our keyword
		parser.getArgsDelim(Parser::SkipBlanks + Parser::StripComments + Parser::UseQuotes);
		keyword = parser.argc(0);
		edk = EncoderDefinition::encoderDefinitionKeyword(keyword);
		if (edk == EncoderDefinition::nEncoderDefinitionKeywords)
		{
			Messenger::print("Unrecognised encoder definition keyword '%s'. Ignoring...\n", qPrintable(keyword));
			continue;
		}

		// Deal with remaining keywords
		switch (edk)
		{
			// Command Name
			case (EncoderDefinition::CommandNameKeyword):
				if (!encoder)
				{
					Messenger::error("No encoder definition yet created in which to set name data (use 'Name' keyword before all others).\n");
					continue;
				}
				command = encoder->addCommand();
				command->setName(parser.argc(1));
				break;
			// Command
			case (EncoderDefinition::CommandKeyword):
				if (!command)
				{
					Messenger::error("No command definition yet created in which to set command data (use 'CommandName' keyword before its siblings).\n");
					continue;
				}
				command->setExecutable(parser.argc(1));
				break;
			// Command arguments
			case (EncoderDefinition::CommandArgumentsKeyword):
				if (!command)
				{
					Messenger::error("No command definition yet created in which to set argument data (use 'CommandName' keyword before its siblings).\n");
					continue;
				}
				command->setArguments(parser.argc(1));
				break;
			case (EncoderDefinition::CommandSearchPathsKeyword):
				if (!command)
				{
					Messenger::error("No command definition yet created in which to set searchpath data (use 'CommandName' keyword before its siblings).\n");
					continue;
				}
				for (int n=1; n<parser.nArgs(); ++n) command->addSearchPath(parser.argc(n));
				break;
			// Name (create new object)
			case (EncoderDefinition::NameKeyword):
				encoder = encoders_.add();
				encoder->setName(parser.argc(1));
				break;
			case (EncoderDefinition::NicknameKeyword):
				if (!encoder)
				{
					Messenger::error("No encoder definition yet created in which to set data (use 'Name' keyword before all others).\n");
					continue;
				}
				encoder->setNickname(parser.argc(1));
				break;
      default:
        break;  
		}
	}
	parser.closeFiles();

	Messenger::exit("Aten::loadEncoderDefinitions");
}