| 6 |
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#include "brains/SimInfo.hpp" |
| 7 |
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#include "math/randomSPRNG.hpp" |
| 8 |
|
|
| 9 |
+ |
namespace oopse { |
| 10 |
+ |
|
| 11 |
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class Thermo{ |
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|
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public: |
| 33 |
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// amu*fs^-2*Ang^-1 |
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double getVolume(); // gives the volume in Ang^3 |
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|
| 34 |
– |
int getNDF(); // get the number of degrees of freedom in the system |
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int getNDFraw(); // get the number of raw degrees of freedom in the system |
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// i.e. don't subtract constraints or system COM. |
| 37 |
– |
|
| 38 |
– |
void velocitize(); // set the temperature to the target temp in SimInfo |
| 39 |
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// NOTE: srand48 should be seeded before calling. |
| 40 |
– |
void getCOMVel(double vdrift[3]); |
| 41 |
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void getCOM(double COM[3]); |
| 42 |
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void removeCOMdrift(); |
| 43 |
– |
|
| 36 |
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private: |
| 37 |
|
SimInfo* info; |
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gaussianSPRNG *gaussStream; |
| 39 |
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}; |
| 40 |
+ |
|
| 41 |
+ |
} //end namespace oopse |
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#endif |
