Ejemplo n.º 1
0
MusicRipperSettings::MusicRipperSettings(void)
{
    VerticalConfigurationGroup* rippersettings = new VerticalConfigurationGroup(false);
    rippersettings->setLabel(QObject::tr("CD Ripper Settings"));
    rippersettings->addChild(ParanoiaLevel());
    rippersettings->addChild(FilenameTemplate());
    rippersettings->addChild(NoWhitespace());
    rippersettings->addChild(PostCDRipScript());
    rippersettings->addChild(EjectCD());
    addChild(rippersettings);

    VerticalConfigurationGroup* encodersettings = new VerticalConfigurationGroup(false);
    encodersettings->setLabel(QObject::tr("CD Ripper Settings (part 2)"));
    encodersettings->addChild(EncoderType());
    encodersettings->addChild(DefaultRipQuality());
    encodersettings->addChild(Mp3UseVBR());
    addChild(encodersettings);
}
Ejemplo n.º 2
0
/** Set up variable with value. In this case allow any amount of whitespace,
  * so re-tokenize the original argument line (minus the command).
  */
CpptrajState::RetType
  Control_Set::SetupControl(CpptrajState& State, ArgList& argIn, Varray& CurrentVars)
{
  ArgList remaining = argIn.RemainingArgs();
  size_t pos0 = remaining.ArgLineStr().find_first_of("=");
  if (pos0 == std::string::npos) {
    mprinterr("Error: Expected <var>=<value>\n");
    return CpptrajState::ERR;
  }
  size_t pos1 = pos0;
  bool append = false;
  if (pos0 > 0 && remaining.ArgLineStr()[pos0-1] == '+') {
    pos0--;
    append = true;
  }
  std::string variable = NoWhitespace( remaining.ArgLineStr().substr(0, pos0) );
  if (variable.empty()) {
    mprinterr("Error: No variable name.\n");
    return CpptrajState::ERR;
  }
  ArgList equals( NoLeadingWhitespace(remaining.ArgLineStr().substr(pos1+1)) );
  std::string value;
  if (equals.Contains("inmask")) {
    AtomMask mask( equals.GetStringKey("inmask") );
    Topology* top = State.DSL().GetTopByIndex( equals );
    if (top == 0) return CpptrajState::ERR;
    if (top->SetupIntegerMask( mask )) return CpptrajState::ERR;
    if (equals.hasKey("atoms"))
      value = integerToString( mask.Nselected() );
    else if (equals.hasKey("residues")) {
      int curRes = -1;
      int nres = 0;
      for (AtomMask::const_iterator at = mask.begin(); at != mask.end(); ++at) {
        int res = (*top)[*at].ResNum();
        if (res != curRes) {
          nres++;
          curRes = res;
        }
      }
      value = integerToString( nres );
    } else if (equals.hasKey("molecules")) {
      int curMol = -1;
      int nmol = 0;
      for (AtomMask::const_iterator at = mask.begin(); at != mask.end(); ++at) {
        int mol = (*top)[*at].MolNum();
        if (mol != curMol) {
          nmol++;
          curMol = mol;
        }
      }
      value = integerToString( nmol );
    } else {
      mprinterr("Error: Expected 'atoms', 'residues', or 'molecules'.\n");
      return CpptrajState::ERR;
    }
  } else if (equals.hasKey("trajinframes")) {
    value = integerToString(State.InputTrajList().MaxFrames());
  } else
    value = equals.ArgLineStr();
  if (append)
    CurrentVars.AppendVariable( "$" + variable, value );
  else
    CurrentVars.UpdateVariable( "$" + variable, value );
  mprintf("\tVariable '%s' set to '%s'\n", variable.c_str(), value.c_str());
  for (int iarg = 0; iarg < argIn.Nargs(); iarg++)
    argIn.MarkArg( iarg );
  return CpptrajState::OK;
}
Ejemplo n.º 3
0
// Action_Density::Init()
Action::RetType Action_Density::Init(ArgList& actionArgs, ActionInit& init, int debugIn)
{
# ifdef MPI
  trajComm_ = init.TrajComm();
# endif
  DataFile* outfile = init.DFL().AddDataFile(actionArgs.GetStringKey("out"), actionArgs);

  std::string dsname = actionArgs.GetStringKey("name");

  if (actionArgs.hasKey("x") ) {
    axis_ = DX;
    area_coord_[0] = DY;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("y") ) {
    axis_ = DY;
    area_coord_[0] = DX;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("z") ) {
    axis_ = DZ;
    area_coord_[0] = DX;
    area_coord_[1] = DY;
  }

  property_ = NUMBER;
  if      (actionArgs.hasKey("number") )   property_ = NUMBER;
  else if (actionArgs.hasKey("mass") )     property_ = MASS;
  else if (actionArgs.hasKey("charge") )   property_ = CHARGE;
  else if (actionArgs.hasKey("electron") ) property_ = ELECTRON;

  binType_ = CENTER;
  if      (actionArgs.hasKey("bincenter")) binType_ = CENTER;
  else if (actionArgs.hasKey("binedge")  ) binType_ = EDGE;

  delta_ = actionArgs.getKeyDouble("delta", 0.01);
  if (delta_ <= 0) {
    mprinterr("Error: Delta must be > 0.0\n");
    return Action::ERR;
  }

  // for compatibility with ptraj, ignored because we rely on the atom code to
  // do the right thing, see Atom.{h,cpp}
  if (actionArgs.hasKey("efile"))
    mprintf("Warning: The 'efile' keyword is deprecated.\n");

  // read the rest of the command line as a series of masks
  std::string maskstr;

  unsigned int idx = 1;
  while ( (maskstr = actionArgs.GetMaskNext() ) != emptystring) {
    masks_.push_back( AtomMask(maskstr) );
    if (dsname.empty())
      dsname = init.DSL().GenerateDefaultName("DENSITY");
    MetaData MD(dsname, "avg", idx);
    MD.SetTimeSeries( MetaData::NOT_TS );
    // Hold average density
    DataSet* ads = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (ads == 0) return Action::ERR;
    ads->SetLegend( NoWhitespace(masks_.back().MaskExpression()) );
    AvSets_.push_back( ads );
    if (outfile != 0) outfile->AddDataSet( ads );
    // Hold SD density
    MD.SetAspect("sd");
    DataSet* sds = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (sds == 0) return Action::ERR;
    sds->SetLegend( NoWhitespace("sd(" + masks_.back().MaskExpression() + ")") );
    SdSets_.push_back( sds );
    if (outfile != 0) outfile->AddDataSet( sds );
#   ifdef MPI
    ads->SetNeedsSync( false ); // Populated in Print()
    sds->SetNeedsSync( false );
#   endif
    idx++;
  }
  if (masks_.empty()) {
    // If no masks assume we want total system density.
    if (dsname.empty())
      dsname = actionArgs.GetStringNext();
    density_ = init.DSL().AddSet(DataSet::DOUBLE, dsname, "DENSITY");
    if (density_ == 0) return Action::ERR;
    if (outfile != 0) outfile->AddDataSet( density_ );
    image_.InitImaging( true );
    // Hijack delta for storing sum of masses
    delta_ = 0.0;
  } else {
    // Density selected by mask(s) along an axis
    density_ = 0;
    histograms_.resize(masks_.size() );
  }

  mprintf("    DENSITY:");
  if (density_ == 0) {
    const char* binStr[] = {"center", "edge"};
    mprintf(" Determining %s density for %zu masks.\n", PropertyStr_[property_], masks_.size());
    mprintf("\troutine version: %s\n", ROUTINE_VERSION_STRING);
    mprintf("\tDelta is %f\n", delta_);
    mprintf("\tAxis is %s\n", AxisStr_[axis_]);
    mprintf("\tData set name is '%s'\n", dsname.c_str());
    mprintf("\tData set aspect [avg] holds the mean, aspect [sd] holds standard deviation.\n");
    mprintf("\tBin coordinates will be to bin %s.\n", binStr[binType_]);
  } else {
    mprintf(" No masks specified, calculating total system density in g/cm^3.\n");
    mprintf("\tData set name is '%s'\n", density_->legend());
  }
  if (outfile != 0)
    mprintf("\tOutput to '%s'\n", outfile->DataFilename().full());

  return Action::OK;
}
Ejemplo n.º 4
0
// Action_Density::Init()
Action::RetType Action_Density::Init(ArgList& actionArgs, ActionInit& init, int debugIn)
{
# ifdef MPI
  if (init.TrajComm().Size() > 1) {
    mprinterr("Error: 'density' action does not work with > 1 thread (%i threads currently).\n",
              init.TrajComm().Size());
    return Action::ERR;
  }
# endif

  DataFile* outfile = init.DFL().AddDataFile(actionArgs.GetStringKey("out"), actionArgs);

  std::string dsname = actionArgs.GetStringKey("name");
  if (dsname.empty())
    dsname = init.DSL().GenerateDefaultName("DENSITY");

  if (actionArgs.hasKey("x") ) {
    axis_ = DX;
    area_coord_[0] = DY;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("y") ) {
    axis_ = DY;
    area_coord_[0] = DX;
    area_coord_[1] = DZ;
  } else if (actionArgs.hasKey("z") ) {
    axis_ = DZ;
    area_coord_[0] = DX;
    area_coord_[1] = DY;
  }

  property_ = NUMBER;
  if (actionArgs.hasKey("number") )   property_ = NUMBER;
  if (actionArgs.hasKey("mass") )     property_ = MASS;
  if (actionArgs.hasKey("charge") )   property_ = CHARGE;
  if (actionArgs.hasKey("electron") ) property_ = ELECTRON;

  delta_ = actionArgs.getKeyDouble("delta", 0.01);

  // for compatibility with ptraj, ignored because we rely on the atom code to
  // do the right thing, see Atom.{h,cpp}
  if (actionArgs.hasKey("efile"))
    mprintf("Warning: The 'efile' keyword is deprecated.\n");

  // read the rest of the command line as a series of masks
  std::string maskstr;

  unsigned int idx = 1;
  while ( (maskstr = actionArgs.GetMaskNext() ) != emptystring) {
    masks_.push_back( AtomMask(maskstr) );
    MetaData MD(dsname, "avg", idx);
    MD.SetTimeSeries( MetaData::NOT_TS );
    // Hold average density
    DataSet* ads = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (ads == 0) return Action::ERR;
    ads->SetLegend( NoWhitespace(masks_.back().MaskExpression()) );
    AvSets_.push_back( ads );
    if (outfile != 0) outfile->AddDataSet( ads );
    // Hold SD density
    MD.SetAspect("sd");
    DataSet* sds = init.DSL().AddSet( DataSet::DOUBLE, MD );
    if (sds == 0) return Action::ERR;
    sds->SetLegend( NoWhitespace("sd(" + masks_.back().MaskExpression() + ")") );
    SdSets_.push_back( sds );
    if (outfile != 0) outfile->AddDataSet( sds );
#   ifdef MPI
    ads->SetNeedsSync( false ); // Populated in Print()
    sds->SetNeedsSync( false );
#   endif
    idx++;
  }
  if (masks_.empty()) {
    mprinterr("Error: No masks specified.\n");
    return Action::ERR;
  }

  minus_histograms_.resize(masks_.size() );
  plus_histograms_.resize(masks_.size() );

  mprintf("    DENSITY: Determining %s density for %zu masks.\n", PropertyStr_[property_],
          masks_.size());
  mprintf("\troutine version: %s\n", ROUTINE_VERSION_STRING);
  mprintf("\tDelta is %f\n", delta_);
  mprintf("\tAxis is %s\n", AxisStr_[axis_]);
  mprintf("\tData set name is '%s'\n", dsname.c_str());
  if (outfile != 0)
    mprintf("\tOutput to '%s'\n", outfile->DataFilename().full());

  return Action::OK;
}