20 #ifndef OST_MM_STATE_EXTRACTOR_HH
21 #define OST_MM_STATE_EXTRACTOR_HH
25 #include <boost/shared_ptr.hpp>
35 namespace ost {
namespace mol{
namespace mm{
47 static void ExtractEnergy(boost::shared_ptr<OpenMM::Context> context,
52 bool enforce_periodic_box =
false,
53 bool in_angstrom =
true);
58 static void ExtractForces(boost::shared_ptr<OpenMM::Context> context,