// 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;
}
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");
}