Split Minimize Energy in simulation object into two functions

(Steepest descent and LBFGS)

Now it's possible to get the info back, whether steepest descent has
converged to the desired tolerance. Unfortunately this is not possible
for LBFGS. This is due to the implementation in OpenMM...

modules/mol/mm/examples/gb_example.py

@@ -39,7 +39,7 @@ settings.platform = mm.Platform.CPU
 settings.nonbonded_method = mm.NonbondedMethod.CutoffNonPeriodic
 
 sim = mm.Simulation(prot,settings)
-sim.MinimizeEnergy(type = "lbfgs",tolerance = 1.0, max_iterations = 200)
+sim.ApplyLBFGS(tolerance = 1.0, max_iterations = 200)
 sim.UpdatePositions()
 
 ent = sim.GetEntity()

modules/mol/mm/examples/gb_example_writing_trajectory.py

@@ -14,7 +14,7 @@ settings.platform = Platform.CPU
 sim = Simulation(prot,settings)
 
 #minimize it
-sim.MinimizeEnergy(type = "steep",tolerance = 1.0, max_iterations = 200)
+sim.ApplySD(tolerance = 1.0, max_iterations = 200)
 
 #create a trajectory observer and register it to the simulation
 observer = TrajWriter(10,"gb_example_traj.pdb","gb_example_traj.dcd")

modules/mol/mm/pymod/export_simulation.cc

@@ -59,7 +59,8 @@ void export_Simulation()
     .def("SetPositions",&ost::mol::mm::Simulation::SetPositions,(arg("positions"),arg("in_angstrom")=true))
     .def("SetVelocities",&ost::mol::mm::Simulation::SetVelocities)
     .def("GetEntity",&ost::mol::mm::Simulation::GetEntity)
-    .def("MinimizeEnergy",&ost::mol::mm::Simulation::MinimizeEnergy, (arg("type")="steep",arg("tolerance")=1.0,arg("max_iterations")=1000))
+    .def("ApplySD",&ost::mol::mm::Simulation::ApplySD, (arg("tolerance")=100.0,arg("max_iterations")=1000))
+    .def("ApplyLBFGS",&ost::mol::mm::Simulation::ApplyLBFGS,(arg("tolerance")=1.0,arg("max_iterations")=1000))
     .def("GetEnergy",&ost::mol::mm::Simulation::GetEnergy)                                                                             
     .def("GetPotentialEnergy",&ost::mol::mm::Simulation::GetPotentialEnergy)                                                                             
     .def("GetKineticEnergy",&ost::mol::mm::Simulation::GetKineticEnergy) 

modules/mol/mm/src/simulation.cc

@@ -388,14 +388,12 @@ void Simulation::UpdatePositions(bool enforce_periodic_box){
   }
 }
 
-void Simulation::MinimizeEnergy(const String& type, Real tolerance, int max_iterations){
-  if(type == "lbfgs") OpenMM::LocalEnergyMinimizer::minimize(*context_, tolerance, max_iterations);
-  else if(type == "steep") Steep::Minimize(*context_,tolerance, max_iterations);
-  else{
-    std::stringstream ss;
-    ss << "Unknown minimization function type \""<< type <<"\" observed";
-    throw ost::Error(ss.str());
-  }
+bool Simulation::ApplySD(Real tolerance, int max_iterations){
+  return Steep::Minimize(*context_,tolerance, max_iterations);
+}
+
+void Simulation::ApplyLBFGS(Real tolerance, int max_iterations){
+  OpenMM::LocalEnergyMinimizer::minimize(*context_, tolerance, max_iterations);
 }
 
 void Simulation::Steps(int steps){

modules/mol/mm/src/simulation.hh

@@ -64,7 +64,9 @@ public:
 
   void UpdatePositions(bool enforce_periodic_box = false);
 
-  void MinimizeEnergy(const String& type = "steep", Real tolerance = 1.0, int max_iterations = 1000);
+  bool ApplySD(Real tolerance = 100, int max_iterations = 1000);
+
+  void ApplyLBFGS(Real tolerance = 1, int max_iterations = 1000);
 
   Real GetEnergy();