15 |
|
#include "fSimulation.h" |
16 |
|
#include "fortranWrapDefines.hpp" |
17 |
|
#include "GenericData.hpp" |
18 |
+ |
#include "Minimizer.hpp" |
19 |
|
|
20 |
|
|
20 |
– |
|
21 |
|
class SimInfo{ |
22 |
|
|
23 |
|
public: |
110 |
|
char mixingRule[100]; // the mixing rules for Lennard jones/van der walls |
111 |
|
BaseIntegrator *the_integrator; // the integrator of the simulation |
112 |
|
|
113 |
+ |
Minimizer* the_minimizer; // the energy minimizer |
114 |
+ |
bool has_minimizer; |
115 |
+ |
|
116 |
|
char finalName[300]; // the name of the eor file to be written |
117 |
|
char sampleName[300]; // the name of the dump file to be written |
118 |
|
char statusName[300]; // the name of the stat file to be written |