| 1 | /*
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| 2 | * OutputEnergies.hpp
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| 3 | *
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| 4 | * Created on: Feb 23, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef OUTPUTTEMPERATURE_HPP_
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| 9 | #define OUTPUTTEMPERATURE_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include "Helpers/defs.hpp"
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| 17 |
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| 18 | template <class T>
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| 19 | class OutputEnergies
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| 20 | {
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| 21 | public:
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| 22 | OutputEnergies(AtomSetMixin<T> &_atoms) :
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| 23 | atoms(_atoms)
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| 24 | {}
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| 25 | ~OutputEnergies()
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| 26 | {}
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| 27 |
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| 28 | /** Stores the temperature evaluated from velocities in molecule::Trajectories.
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| 29 | * We simply use the formula equivaleting temperature and kinetic energy:
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| 30 | * \f$k_B T = \sum_i m_i v_i^2\f$
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| 31 | * \param *output output stream of temperature file
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| 32 | * \param startstep first MD step in molecule::Trajectories
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| 33 | * \param endstep last plus one MD step in molecule::Trajectories
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| 34 | * \return file written (true), failure on writing file (false)
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| 35 | */
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| 36 | bool operator()(ofstream * const output, int startstep, int endstep)
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| 37 | {
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| 38 | double temperature;
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| 39 | Vector force, abs_force;
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| 40 | Vector momentum, abs_momentum;
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| 41 | // test stream
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| 42 | if (output == NULL)
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| 43 | return false;
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| 44 | else
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| 45 | *output << "# Step"
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| 46 | << "\tTemperature [K]"
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| 47 | << "\tTemperature [a.u.]"
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| 48 | << "\tMomentum"
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| 49 | << "\tAbolute Momentum"
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| 50 | << "\tForce"
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| 51 | << "\tAbsolute Force"
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| 52 | << endl;
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| 53 | for (int step=startstep;step < endstep; step++) { // loop over all time steps
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| 54 | temperature = atoms.totalTemperatureAtStep(step);
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| 55 | momentum = atoms.totalMomentumAtStep(step);
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| 56 | force = atoms.totalForceAtStep(step);
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| 57 | abs_momentum = atoms.totalAbsoluteMomentumAtStep(step);
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| 58 | abs_force = atoms.totalAbsoluteForceAtStep(step);
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| 59 | *output << step
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| 60 | << "\t" << temperature*AtomicEnergyToKelvin
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| 61 | << "\t" << temperature
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| 62 | << "\t" << momentum.Norm()
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| 63 | << "\t" << abs_momentum.Norm()
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| 64 | << "\t" << force.Norm()
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| 65 | << "\t" << abs_force.Norm()
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| 66 | << endl;
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| 67 | }
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| 68 | return true;
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| 69 | };
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| 70 |
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| 71 | private:
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| 72 | AtomSetMixin<T> atoms;
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| 73 | };
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| 74 |
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| 75 | #endif /* OUTPUTTEMPERATURE_HPP_ */
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