#include "gromacs/options/basicoptions.h"
#include "gromacs/options/filenameoption.h"
#include "gromacs/options/ioptionscontainer.h"
-#include "gromacs/options/options.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/random/random.h"
#include "gromacs/selection/nbsearch.h"
virtual void initOptions(IOptionsContainer *options,
ICommandLineOptionsModuleSettings *settings);
- virtual void optionsFinished(Options *options);
+ virtual void optionsFinished() {}
virtual int run();
.description("Output configuration after insertion"));
options->addOption(RealOption("box").vector()
- .store(newBox_)
+ .store(newBox_).storeIsSet(&bBox_)
.description("Box size (in nm)"));
options->addOption(IntegerOption("nmol")
.store(&nmolIns_)
.description("Rotate inserted molecules randomly"));
}
-void InsertMolecules::optionsFinished(Options *options)
-{
- bBox_ = options->isSet("box");
-}
-
int InsertMolecules::run()
{
const bool bProt = !inputConfFile_.empty();