26 #ifndef SIMULATOR_SIMULATOR_H
27 #define SIMULATOR_SIMULATOR_H
35 #ifdef MML_GENERATE_GUI
66 virtual void end() = 0;
68 void updatePositions();
72 virtual void getForce(
int index,
double force[3]) = 0;
75 virtual void createPml(
const char* inputFile,
const char* pmlFile) = 0;
77 #ifdef MML_GENERATE_GUI
86 #ifdef MML_GENERATE_GUI
#define MML_API
Definition: MMLAPI.h:43
Manager of the benchmark tests.
Definition: MonitoringManager.h:50
A simulator engine is used to compute the displacements of all atoms of the model.
Definition: Simulator.h:46
virtual void getPosition(int index, double position[3])=0
get current position for one atom
MonitoringManager * monitoringManager
monitoring manager
Definition: Simulator.h:84
virtual void getForce(int index, double force[3])=0
get current force for one atom
virtual void init()=0
initialize the simulator
virtual void end()=0
end simultor
virtual void createPml(const char *inputFile, const char *pmlFile)=0
Create a pml file from a simulator specific imput file.
virtual ~Simulator()=default
destructor