energyoutput.cpp File Reference

#include "gmxpre.h"
#include "energyoutput.h"
#include <cfloat>
#include <cmath>
#include <cstdlib>
#include <cstring>
#include <algorithm>
#include <array>
#include <filesystem>
#include <string>
#include "gromacs/applied_forces/awh/awh.h"
#include "gromacs/applied_forces/awh/read_params.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/fileio/gmxfio.h"
#include "gromacs/fileio/xdr_datatype.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/listed_forces/disre.h"
#include "gromacs/listed_forces/orires.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/constr.h"
#include "gromacs/mdlib/ebin.h"
#include "gromacs/mdlib/mdebin_bar.h"
#include "gromacs/mdrunutility/handlerestart.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/mdtypes/energyhistory.h"
#include "gromacs/mdtypes/fcdata.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/pulling/pull.h"
#include "gromacs/topology/forcefieldparameters.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/topology/topology_enums.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
#include "energydrifttracker.h"

Include dependency graph for energyoutput.cpp:

Description

Defines 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

static const char *const	conrmsd_nm [] = { "Constr. rmsd", "Constr.2 rmsd" }
	Labels for energy file quantities.
static constexpr std::array < const char *, 3 >	boxs_nm = { "Box-X", "Box-Y", "Box-Z" }
static constexpr std::array < const char *, 6 >	tricl_boxs_nm
static const char *const	vol_nm [] = { "Volume" }
static const char *const	dens_nm [] = { "Density" }
const char *const	pvEnergyFieldName = "pV"
const char *const	enthalpyEnergyFieldName = "Enthalpy"
const std::array< const char *, 9 >	virialEnergyFieldNames
static constexpr std::array < const char *, 6 >	boxvel_nm
const char *	enumValueToString (NonBondedEnergyTerms enumValue)
	Printed names for intergroup energies.

Functions
static bool	haveFepLambdaMoves (const t_inputrec &inputrec)
static void	print_lambda_vector (t_lambda *fep, int i, bool get_native_lambda, bool get_names, char *str)
	Print a lambda vector to a string. More...
FILE *	open_dhdl (const char *filename, const t_inputrec *ir, const gmx_output_env_t *oenv)
	Open the dhdl file for output.

Function Documentation

static void print_lambda_vector ( t_lambda *  fep, int  i, bool  get_native_lambda, bool  get_names, char *  str  )

static

Print a lambda vector to a string.

Parameters

[in]	fep	The inputrec's FEP input data
[in]	i	The index of the lambda vector
[in]	get_native_lambda	Whether to print the native lambda
[in]	get_names	Whether to print the names rather than the values
[in,out]	str	The pre-allocated string buffer to print to.

Variable Documentation

constexpr std::array<const char*, 6> boxvel_nm

static

Initial value:

= { "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
                                                          "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY" }

constexpr std::array<const char*, 6> tricl_boxs_nm

static

Initial value:

= { "Box-XX", "Box-YY", "Box-ZZ",
                                                              "Box-YX", "Box-ZX", "Box-ZY" }

const std::array<const char*, 9> virialEnergyFieldNames

Initial value:

= { "Vir-XX", "Vir-XY", "Vir-XZ",
                                                            "Vir-YX", "Vir-YY", "Vir-YZ",
                                                            "Vir-ZX", "Vir-ZY", "Vir-ZZ" }