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#include "Atom.hpp" |
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#include "SRI.hpp" |
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#include "Integrator.hpp" |
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#include "SimInfo.hpp" |
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#include "randomSPRNG.hpp" |
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double getTotalE(); // gets the total energy |
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double getTemperature(); // gives the instant temp. in K |
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double getPressure(); // gives the instant pressure in Pa |
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double getPressure(); // gives the instant pressure in atm; |
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void getPressureTensor(double pressure_tensor[9]); // gives the pressure |
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// tensor in |
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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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double getEnthalpy(); // gives the enthalpy in kcal/mol |
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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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void velocitize(); // set the temperature to the target temp in SimInfo |
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// NOTE: srand48 should be seeded before calling. |
