#include "gmxpre.h"
#include "energyoutput.h"
#include <cfloat>
#include <cstdlib>
#include <cstring>
#include <array>
#include <string>
#include "gromacs/awh/awh.h"
#include "gromacs/fileio/enxio.h"
#include "gromacs/fileio/gmxfio.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/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/mtop_util.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/mdmodulenotification.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
|
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.
|
|
|
|
static const char * | conrmsd_nm [] = { "Constr. rmsd", "Constr.2 rmsd" } |
| Labels for energy file quantities.
|
|
static std::array< const char *, 3 > | boxs_nm = { "Box-X", "Box-Y", "Box-Z" } |
|
static std::array< const char *, 6 > | tricl_boxs_nm |
|
static const char * | vol_nm [] = { "Volume" } |
|
static const char * | dens_nm [] = {"Density" } |
|
static const char * | pv_nm [] = {"pV" } |
|
static const char * | enthalpy_nm [] = {"Enthalpy" } |
|
static std::array< const char *, 6 > | boxvel_nm |
|
const char * | egrp_nm [egNR+1] |
| Printed names for intergroup energies. More...
|
|
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. |
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"
}
const char* egrp_nm[egNR+1] |
Initial value:= {
"Coul-SR", "LJ-SR", "Buck-SR",
"Coul-14", "LJ-14", nullptr
}
Printed names for intergroup energies.
std::array<const char *, 6> tricl_boxs_nm |
|
static |
Initial value:= {
"Box-XX", "Box-YY", "Box-ZZ",
"Box-YX", "Box-ZX", "Box-ZY"
}