Exec::RetType Exec_Precision::Execute(CpptrajState& State, ArgList& argIn) {
// Next string is DataSet(s)/DataFile that command pertains to.
std::string name1 = argIn.GetStringNext();
if (name1.empty()) {
mprinterr("Error: No filename/setname given.\n");
return CpptrajState::ERR;
}
// This will break if dataset name starts with a digit...
int width = argIn.getNextInteger(12);
if (width < 1) {
mprintf("Error: Cannot set width < 1 (%i).\n", width);
return CpptrajState::ERR;
}
int precision = argIn.getNextInteger(4);
if (precision < 0) precision = 0;
DataFile* df = State.DFL().GetDataFile(name1);
if (df != 0) {
mprintf("\tSetting precision for all sets in %s to %i.%i\n", df->DataFilename().base(),
width, precision);
df->SetDataFilePrecision(width, precision);
} else {
State.DSL().SetPrecisionOfDataSets( name1, width, precision );
}
return CpptrajState::OK;
}
// Action_Closest::Init()
Action_Closest::RetType Action_Closest::Init(ArgList& actionArgs, int debugIn)
{
debug_ = debugIn;
// Get Keywords
closestWaters_ = actionArgs.getNextInteger(-1);
if (closestWaters_ < 0) {
mprinterr("Error: Invalid # solvent molecules to keep (%i).\n",
closestWaters_);
return Action_Closest::ERR;
}
if ( actionArgs.hasKey("oxygen") || actionArgs.hasKey("first") )
firstAtom_=true;
useMaskCenter_ = actionArgs.hasKey("center");
image_.InitImaging( !(actionArgs.hasKey("noimage")) );
// Get Masks
std::string mask1 = actionArgs.GetMaskNext();
if (mask1.empty()) {
mprinterr("Error: No mask specified.\n");
return Action_Closest::ERR;
}
distanceMask_.SetMaskString(mask1);
mprintf(" CLOSEST: Finding closest %i solvent molecules to atoms in mask %s\n",
closestWaters_, distanceMask_.MaskString());
if (useMaskCenter_)
mprintf("\tGeometric center of atoms in mask will be used.\n");
if (!image_.UseImage())
mprintf("\tImaging will be turned off.\n");
if (firstAtom_)
mprintf("\tOnly first atom of solvent molecule used for distance calc.\n");
return Action_Closest::OK;
}
/// \return 1 if problem with or not a Tinker Atom/Title line.
static inline int SetNatomAndTitle(ArgList& lineIn, int& natom, std::string& title) {
if (lineIn.Nargs() < 1) return 1;
natom = lineIn.getNextInteger( -1 );
if (natom < 1) return 1;
std::string nextWord = lineIn.GetStringNext();
//if (nextWord.empty()) return 1;
while (!nextWord.empty()) {
if (!title.empty()) title += ' ';
title.append( nextWord );
nextWord = lineIn.GetStringNext();
}
return 0;
}
