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#include "brains/SimInfo.hpp" |
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#include "math/randomSPRNG.hpp" |
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|
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namespace oopse { |
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|
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class Thermo{ |
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|
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public: |
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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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|
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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. |
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|
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void velocitize(); // set the temperature to the target temp in SimInfo |
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// NOTE: srand48 should be seeded before calling. |
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void getCOMVel(double vdrift[3]); |
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void getCOM(double COM[3]); |
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void removeCOMdrift(); |
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|
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private: |
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SimInfo* info; |
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gaussianSPRNG *gaussStream; |
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}; |
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|
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} //end namespace oopse |
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#endif |