energyoutput.h File Reference

#include <cstdint>
#include <cstdio>
#include <array>
#include <memory>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/real.h"

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Description

Header for the code that writes energy-like quantities.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Paul Bauer paul..nosp@m.baue.nosp@m.r.q@g.nosp@m.mail.nosp@m..com

Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com

Classes
struct	gmx::PTCouplingArrays
	Arrays connected to Pressure and Temperature coupling. More...

Enumerations
enum	{   dhbtDH = 0, dhbtDHDL = 1, dhbtEN, dhbtPV,   dhbtEXPANDED, dhbtNR }

Functions
const char *	enumValueToString (NonBondedEnergyTerms enumValue)
	Printed names for intergroup energies.
FILE *	open_dhdl (const char *filename, const t_inputrec *ir, const gmx_output_env_t *oenv)
	Open the dhdl file for output.

Variables
const char *const	pvEnergyFieldName
const char *const	enthalpyEnergyFieldName
const std::array< const char *, 9 >	virialEnergyFieldNames

Enumeration Type Documentation

anonymous enum

Enumerator
dhbtDH	Delta H BAR energy difference.
dhbtDHDL	dH/dlambda derivative
dhbtEN	System energy.
dhbtPV	pV term
dhbtEXPANDED	Expanded ensemble statistics.
dhbtNR	Total number of energy types in this enum.