// Action_Distance::Init()
Action::RetType Action_Distance::Init(ArgList& actionArgs, ActionInit& init, int debugIn)
{
AssociatedData_NOE noe;
// Get Keywords
image_.InitImaging( !(actionArgs.hasKey("noimage")) );
useMass_ = !(actionArgs.hasKey("geom"));
DataFile* outfile = init.DFL().AddDataFile( actionArgs.GetStringKey("out"), actionArgs );
MetaData::scalarType stype = MetaData::UNDEFINED;
std::string stypename = actionArgs.GetStringKey("type");
if ( stypename == "noe" ) {
stype = MetaData::NOE;
if (noe.NOE_Args( actionArgs )) return Action::ERR;
}
// Get Masks
std::string mask1 = actionArgs.GetMaskNext();
std::string mask2 = actionArgs.GetMaskNext();
if (mask1.empty() || mask2.empty()) {
mprinterr("Error: distance requires 2 masks\n");
return Action::ERR;
}
Mask1_.SetMaskString(mask1);
Mask2_.SetMaskString(mask2);
// Dataset to store distances TODO store masks in data set?
dist_ = init.DSL().AddSet(DataSet::DOUBLE, MetaData(actionArgs.GetStringNext(),
MetaData::M_DISTANCE, stype), "Dis");
if (dist_==0) return Action::ERR;
if ( stype == MetaData::NOE ) {
dist_->AssociateData( &noe );
dist_->SetLegend(Mask1_.MaskExpression() + " and " + Mask2_.MaskExpression());
}
// Add dataset to data file
if (outfile != 0) outfile->AddDataSet( dist_ );
mprintf(" DISTANCE: %s to %s",Mask1_.MaskString(), Mask2_.MaskString());
if (!image_.UseImage())
mprintf(", non-imaged");
if (useMass_)
mprintf(", center of mass");
else
mprintf(", geometric center");
mprintf(".\n");
return Action::OK;
}
// Exec_DataSetCmd::ChangeModeType()
Exec::RetType Exec_DataSetCmd::ChangeModeType(CpptrajState const& State, ArgList& argIn) {
std::string modeKey = argIn.GetStringKey("mode");
std::string typeKey = argIn.GetStringKey("type");
if (modeKey.empty() && typeKey.empty()) {
mprinterr("Error: No valid keywords specified.\n");
return CpptrajState::ERR;
}
// First determine mode if specified.
MetaData::scalarMode dmode = MetaData::UNKNOWN_MODE;
if (!modeKey.empty()) {
dmode = MetaData::ModeFromKeyword( modeKey );
if (dmode == MetaData::UNKNOWN_MODE) {
mprinterr("Error: Invalid mode keyword '%s'\n", modeKey.c_str());
return CpptrajState::ERR;
}
}
// Next determine type if specified.
MetaData::scalarType dtype = MetaData::UNDEFINED;
if (!typeKey.empty()) {
dtype = MetaData::TypeFromKeyword( typeKey, dmode );
if (dtype == MetaData::UNDEFINED) {
mprinterr("Error: Invalid type keyword '%s'\n", typeKey.c_str());
return CpptrajState::ERR;
}
}
// Additional options for type 'noe'
AssociatedData_NOE noeData;
if (dtype == MetaData::NOE) {
if (noeData.NOE_Args(argIn))
return CpptrajState::ERR;
}
if (dmode != MetaData::UNKNOWN_MODE)
mprintf("\tDataSet mode = %s\n", MetaData::ModeString(dmode));
if (dtype != MetaData::UNDEFINED)
mprintf("\tDataSet type = %s\n", MetaData::TypeString(dtype));
// Loop over all DataSet arguments
std::string ds_arg = argIn.GetStringNext();
while (!ds_arg.empty()) {
DataSetList dsl = State.DSL().GetMultipleSets( ds_arg );
for (DataSetList::const_iterator ds = dsl.begin(); ds != dsl.end(); ++ds)
{
if (dmode != MetaData::UNKNOWN_MODE) {
// Warn if mode does not seem appropriate for the data set type.
if ( dmode >= MetaData::M_DISTANCE &&
dmode <= MetaData::M_RMS &&
(*ds)->Group() != DataSet::SCALAR_1D )
mprintf("Warning: '%s': Expected scalar 1D data set type for mode '%s'\n",
(*ds)->legend(), MetaData::ModeString(dmode));
else if ( dmode == MetaData::M_VECTOR &&
(*ds)->Type() != DataSet::VECTOR )
mprintf("Warning: '%s': Expected vector data set type for mode '%s'\n",
(*ds)->legend(), MetaData::ModeString(dmode));
else if ( dmode == MetaData::M_MATRIX &&
(*ds)->Group() != DataSet::MATRIX_2D )
mprintf("Warning: '%s': Expected 2D matrix data set type for mode '%s'\n",
(*ds)->legend(), MetaData::ModeString(dmode));
}
if ( dtype == MetaData::NOE ) (*ds)->AssociateData( &noeData );
mprintf("\t\t'%s'\n", (*ds)->legend());
MetaData md = (*ds)->Meta();
md.SetScalarMode( dmode );
md.SetScalarType( dtype );
(*ds)->SetMeta( md );
}
ds_arg = argIn.GetStringNext();
}
return CpptrajState::OK;
}
