Gromacs
2022.2
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#include <cstdio>
#include <array>
#include <memory>
#include "gromacs/math/vectypes.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/real.h"
Header for the code that writes energy-like quantities.
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 |