// Exec_DataSetCmd::ModifyPoints()
Exec::RetType Exec_DataSetCmd::ModifyPoints(CpptrajState& State, ArgList& argIn, bool drop) {
const char* mode;
if (drop)
mode = "Drop";
else
mode = "Kee";
// Keywords
std::string name = argIn.GetStringKey("name");
int start = argIn.getKeyInt("start", 0) - 1;
int stop = argIn.getKeyInt("stop", -1);
int offset = argIn.getKeyInt("offset", -1);
Range points;
if (start < 0 && stop < 0 && offset < 0) {
std::string rangearg = argIn.GetStringKey("range");
if (rangearg.empty()) {
mprinterr("Error: Must specify range or start/stop/offset.\n");
return CpptrajState::ERR;
}
points.SetRange( rangearg );
if (points.Empty()) {
mprinterr("Error: Range '%s' is empty.\n", rangearg.c_str());
return CpptrajState::ERR;
}
mprintf("\t%sping points in range %s\n", mode, rangearg.c_str());
// User args start from 1
points.ShiftBy(-1);
}
// Get data set to drop/keep points from
// 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 it = dsl.begin(); it != dsl.end(); ++it)
{
DataSet* DS = *it;
if (DS->Size() < 1) {
mprinterr("Error: Set '%s' is empty.\n", DS->legend());
return CpptrajState::ERR;
}
// Restrict to 1D sets for now TODO more types
if (DS->Group() != DataSet::SCALAR_1D) {
mprinterr("Error: Currently only works for 1D scalar data sets.\n");
return CpptrajState::ERR;
}
DataSet_1D* ds1 = (DataSet_1D*)DS;
// Output data set
DataSet* out = 0;
if (name.empty()) {
// Modifying this set. Create new temporary set.
out = State.DSL().Allocate( ds1->Type() );
if (out == 0) return CpptrajState::ERR;
*out = *ds1;
mprintf("\tOverwriting set '%s'\n", ds1->legend());
} else {
// Write to new set
MetaData md = ds1->Meta();
md.SetName( name );
out = State.DSL().AddSet(ds1->Type(), md);
if (out == 0) return CpptrajState::ERR;
mprintf("\tNew set is '%s'\n", out->Meta().PrintName().c_str());
}
out->Allocate(DataSet::SizeArray(1, ds1->Size()));
if (points.Empty()) {
// Drop by start/stop/offset. Set defaults if needed
if (start < 0) start = 0;
if (stop < 0) stop = ds1->Size();
if (offset < 0) offset = 1;
mprintf("\t%sping points from %i to %i, step %i\n", mode, start+1, stop, offset);
for (int idx = start; idx < stop; idx += offset)
points.AddToRange( idx );
} // TODO check that range values are valid?
if (State.Debug() > 0) mprintf("DEBUG: Keeping points:");
Range::const_iterator pt = points.begin();
int idx = 0;
int odx = 0;
if (drop) {
// Drop points
for (; idx < (int)ds1->Size(); idx++) {
if (pt == points.end()) break;
if (*pt != idx) {
if (State.Debug() > 0) mprintf(" %i", idx + 1);
KeepPoint(ds1, out, idx, odx);
} else
++pt;
}
// Keep all remaining points
for (; idx < (int)ds1->Size(); idx++) {
if (State.Debug() > 0) mprintf(" %i", idx + 1);
KeepPoint(ds1, out, idx, odx);
}
} else {
// Keep points
for (; pt != points.end(); pt++) {
if (*pt >= (int)ds1->Size()) break;
if (State.Debug() > 0) mprintf(" %i", *pt + 1);
KeepPoint(ds1, out, *pt, odx);
}
}
if (State.Debug() > 0) mprintf("\n");
if (name.empty()) {
// Replace old set with new set
State.DSL().RemoveSet( ds1 );
State.DSL().AddSet( out );
}
} // END loop over sets
ds_arg = argIn.GetStringNext();
} // END loop over set args
return CpptrajState::OK;
}
