/** Search for a COORDS DataSet. If no name specified, create a default
* COORDS DataSet named _DEFAULTCRD_.
*/
DataSet* DataSetList::FindCoordsSet(std::string const& setname) {
DataSet* outset = 0;
if (setname.empty()) {
// crdset not given, search for the default set
outset = FindSetOfType("_DEFAULTCRD_", DataSet::COORDS);
if (outset == 0) {
// No default set; create one.
outset = AddSet(DataSet::COORDS, "_DEFAULTCRD_", "CRD");
}
} else {
DataSetList dslist = SelectGroupSets(setname, DataSet::COORDINATES);
if (!dslist.empty()) outset = dslist[0];
}
return outset;
}
// DataSetList::GetTopByKeyword()
DataSet* DataSetList::GetTopByKeyword(ArgList& argIn, int& err) const {
DataSet* top = 0;
err = 0;
std::string topname = argIn.GetStringKey("parm");
if (!topname.empty()) {
top = FindSetOfType( topname, DataSet::TOPOLOGY );
if ( top == 0 ) {
mprinterr("Error: Topology '%s' not found.\n", topname.c_str());
err = 1;
}
} else {
int topindex = argIn.getKeyInt("parmindex", -1);
if (topindex > -1 && topindex < (int)TopList_.size())
top = TopList_[topindex];
if (topindex != -1 && top == 0) {
mprinterr("Error: Topology index %i not found.\n", topindex);
err = 1;
}
}
return top;
}
/** Search for a REF_FRAME DataSet. Provided for backwards compatibility
* with the FrameList::GetFrameFromArgs() routine.
* The keywords in order of precedence are:
* - 'ref <name>' : Get reference frame by full/base filename or tag.
* - 'reference' : First reference frame in list.
* - 'refindex <#>': Reference frame at position.
* \param err Set to 1 if keyword present but no reference found, 0 otherwise.
*/
DataSet* DataSetList::GetReferenceSet(ArgList& argIn, int& err) const {
DataSet* ref = 0;
err = 0;
std::string refname = argIn.GetStringKey("ref");
if (!refname.empty()) {
ref = FindSetOfType( refname, DataSet::REF_FRAME );
if (ref == 0) {
mprinterr("Error: Reference '%s' not found.\n", refname.c_str());
err = 1;
}
} else {
int refindex = argIn.getKeyInt("refindex", -1);
if (argIn.hasKey("reference")) refindex = 0;
if (refindex > -1 && refindex < (int)RefList_.size())
ref = RefList_[refindex];
if (refindex != -1 && ref == 0) {
mprinterr("Error: Reference index %i not found.\n", refindex);
err = 1;
}
}
return ref;
}
/** Search for a REF_FRAME DataSet. Provided for backwards compatibility
* with the FrameList::GetFrameFromArgs() routine.
* The keywords in order of precedence are:
* - 'ref <name>' : Get reference frame by full/base filename or tag.
* - 'reference' : First reference frame in list.
* - 'refindex <#>': Reference frame at position.
*/
ReferenceFrame DataSetList::GetReferenceFrame(ArgList& argIn) const {
DataSet* ref = 0;
// 'ref <name>'
std::string refname = argIn.GetStringKey("ref");
if (!refname.empty()) {
ref = FindSetOfType( refname, DataSet::REF_FRAME );
if (ref == 0) {
mprinterr("Error: Reference '%s' not found.\n", refname.c_str());
return ReferenceFrame(1);
}
} else {
int refindex = argIn.getKeyInt("refindex", -1);
if (argIn.hasKey("reference")) refindex = 0;
if (refindex > -1 && refindex < (int)RefList_.size())
ref = RefList_[refindex];
if (refindex != -1 && ref == 0) {
mprinterr("Error: Reference index %i not found.\n", refindex);
return ReferenceFrame(1);
}
}
return ReferenceFrame((DataSet_Coords_REF*)ref);
}
// DataSetList::GetTopology()
Topology* DataSetList::GetTopology(ArgList& argIn) const {
if (TopList_.empty()) {
mprinterr("Error: No topologies loaded.\n");
return 0;
}
DataSet* top = 0;
std::string topname = argIn.GetStringKey("parm");
if (!topname.empty()) {
top = FindSetOfType( topname, DataSet::TOPOLOGY );
if ( top == 0 )
mprinterr("Error: Topology '%s' not found.\n", topname.c_str());
} else {
int topindex = argIn.getKeyInt("parmindex", -1);
if (topindex > -1 && topindex < (int)TopList_.size())
top = TopList_[topindex];
if (topindex != -1 && top == 0)
mprinterr("Error: Topology index %i not found.\n", topindex);
}
if (top == 0)
// By default return first parm if nothing else specified.
top = TopList_.front();
if (top == 0) return 0; // Sanity check
return ((DataSet_Topology*)top)->TopPtr();
}
