13 |
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#include "Thermo.hpp" |
14 |
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#include "ReadWrite.hpp" |
15 |
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#include "ZConsWriter.hpp" |
16 |
+ |
#include "Restraints.hpp" |
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using namespace std; |
19 |
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const double kB = 8.31451e-7;// boltzmann constant amu*Ang^2*fs^-2/K |
88 |
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89 |
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typedef Integrator<BaseIntegrator> RealIntegrator; |
90 |
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91 |
+ |
// ansi instantiation |
92 |
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template class Integrator<BaseIntegrator>; |
93 |
+ |
|
94 |
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template<typename T> class NVE : public T { |
95 |
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96 |
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public: |
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vector<double> curZPos; |
462 |
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463 |
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bool usingSMD; |
464 |
+ |
vector<double> prevCantPos; |
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vector<double> cantPos; |
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vector<double> cantVel; |
467 |
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