| 56 |
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#include "io/StatWriter.hpp" |
| 57 |
|
#include "io/RestWriter.hpp" |
| 58 |
|
#include "integrators/Velocitizer.hpp" |
| 59 |
+ |
#include "integrators/RNEMD.hpp" |
| 60 |
|
|
| 61 |
|
namespace oopse { |
| 62 |
|
|
| 93 |
|
} |
| 94 |
|
velocitizer_ = velocitizer; |
| 95 |
|
} |
| 96 |
+ |
|
| 97 |
+ |
void setRNEMD(RNEMD* rnemd) { |
| 98 |
+ |
if (rnemd_ != rnemd && rnemd_ != NULL) { |
| 99 |
+ |
delete rnemd_; |
| 100 |
+ |
} |
| 101 |
+ |
rnemd_ = rnemd; |
| 102 |
+ |
} |
| 103 |
|
|
| 104 |
|
protected: |
| 105 |
|
|
| 120 |
|
bool needStress; |
| 121 |
|
bool needReset; |
| 122 |
|
Velocitizer* velocitizer_; |
| 123 |
+ |
RNEMD* rnemd_; |
| 124 |
|
bool needVelocityScaling; |
| 125 |
< |
double targetScalingTemp; |
| 125 |
> |
RealType targetScalingTemp; |
| 126 |
> |
|
| 127 |
> |
bool useRNEMD; |
| 128 |
|
|
| 129 |
|
DumpWriter* dumpWriter; |
| 130 |
|
StatWriter* statWriter; |
| 131 |
|
RestWriter* restWriter; |
| 132 |
|
Thermo thermo; |
| 133 |
|
|
| 134 |
< |
double runTime; |
| 135 |
< |
double sampleTime; |
| 136 |
< |
double statusTime; |
| 137 |
< |
double thermalTime; |
| 138 |
< |
double resetTime; |
| 139 |
< |
double dt; |
| 134 |
> |
RealType runTime; |
| 135 |
> |
RealType sampleTime; |
| 136 |
> |
RealType statusTime; |
| 137 |
> |
RealType thermalTime; |
| 138 |
> |
RealType resetTime; |
| 139 |
> |
RealType RNEMD_swapTime; |
| 140 |
> |
RealType dt; |
| 141 |
|
|
| 142 |
|
Snapshot* currentSnapshot_; //During the integration, the address of currentSnapshot Will not change |
| 143 |
|
|
| 144 |
|
|
| 145 |
|
private: |
| 146 |
|
|
| 147 |
< |
virtual double calcConservedQuantity() = 0; |
| 147 |
> |
virtual RealType calcConservedQuantity() = 0; |
| 148 |
|
|
| 149 |
|
virtual DumpWriter* createDumpWriter() = 0; |
| 150 |
|
|
