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energyoutput.h File Reference
#include <cstdio>
#include "gromacs/mdtypes/enerdata.h"
+ Include dependency graph for energyoutput.h:

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

Enumerations

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

Functions

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 * egrp_nm [egNR+1]
 Printed names for intergroup energies.
 

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.