ifunc.h File Reference

#include "gromacs/libgromacs_export.h"
#include "gromacs/math/vectypes.h"

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Description

Declares interaction functions.

Classes
struct	t_interaction_function
	Interaction function. More...

Typedefs
typedef int	t_iatom
typedef real	rvec4 [4]

Enumerations
enum	{   F_BONDS, F_G96BONDS, F_MORSE, F_CUBICBONDS,   F_CONNBONDS, F_HARMONIC, F_FENEBONDS, F_TABBONDS,   F_TABBONDSNC, F_RESTRBONDS, F_ANGLES, F_G96ANGLES,   F_RESTRANGLES, F_LINEAR_ANGLES, F_CROSS_BOND_BONDS, F_CROSS_BOND_ANGLES,   F_UREY_BRADLEY, F_QUARTIC_ANGLES, F_TABANGLES, F_PDIHS,   F_RBDIHS, F_RESTRDIHS, F_CBTDIHS, F_FOURDIHS,   F_IDIHS, F_PIDIHS, F_TABDIHS, F_CMAP,   F_GB12_NOLONGERUSED, F_GB13_NOLONGERUSED, F_GB14_NOLONGERUSED, F_GBPOL_NOLONGERUSED,   F_NPSOLVATION_NOLONGERUSED, F_LJ14, F_COUL14, F_LJC14_Q,   F_LJC_PAIRS_NB, F_LJ, F_BHAM, F_LJ_LR_NOLONGERUSED,   F_BHAM_LR_NOLONGERUSED, F_DISPCORR, F_COUL_SR, F_COUL_LR_NOLONGERUSED,   F_RF_EXCL, F_COUL_RECIP, F_LJ_RECIP, F_DPD,   F_POLARIZATION, F_WATER_POL, F_THOLE_POL, F_ANHARM_POL,   F_POSRES, F_FBPOSRES, F_DISRES, F_DISRESVIOL,   F_ORIRES, F_ORIRESDEV, F_ANGRES, F_ANGRESZ,   F_DIHRES, F_DIHRESVIOL, F_CONSTR, F_CONSTRNC,   F_SETTLE, F_VSITE1, F_VSITE2, F_VSITE2FD,   F_VSITE3, F_VSITE3FD, F_VSITE3FAD, F_VSITE3OUT,   F_VSITE4FD, F_VSITE4FDN, F_VSITEN, F_COM_PULL,   F_DENSITYFITTING, F_EQM, F_EPOT, F_EKIN,   F_ETOT, F_ECONSERVED, F_TEMP, F_VTEMP_NOLONGERUSED,   F_PDISPCORR, F_PRES, F_DVDL_CONSTR, F_DVDL,   F_DKDL, F_DVDL_COUL, F_DVDL_VDW, F_DVDL_BONDED,   F_DVDL_RESTRAINT, F_DVDL_TEMPERATURE, F_NRE }
	Interaction function enums. More...

Functions
static bool	IS_RESTRAINT_TYPE (int ifunc)
static int	NRFPA (int ftype)
static int	NRFPB (int ftype)
static int	NRFP (int ftype)
static int	NRAL (int ftype)
static bool	IS_CHEMBOND (int ftype)
	Tells if function type ftype represents a chemical bond.
static bool	IS_ANGLE (int ftype)
	Tells if a function type ftype represents an angle. More...
static bool	IS_VSITE (int ftype)
static bool	IS_TABULATED (int ftype)

Variables
constexpr unsigned int	IF_NULL = 0
constexpr unsigned int	IF_BOND = 1 << 0
	With IF_BOND a bonded interaction will be calculated.
constexpr unsigned int	IF_VSITE = 1 << 1
constexpr unsigned int	IF_CONSTRAINT = 1 << 2
constexpr unsigned int	IF_CHEMBOND = 1 << 3
constexpr unsigned int	IF_BTYPE = 1 << 4
	With IF_BTYPE grompp can convert the bond to a Morse potential.
constexpr unsigned int	IF_ATYPE = 1 << 5
constexpr unsigned int	IF_DIHEDRAL = 1 << 6
constexpr unsigned int	IF_PAIR = 1 << 7
constexpr unsigned int	IF_TABULATED = 1 << 8
constexpr unsigned int	IF_LIMZERO = 1 << 9
constexpr int	MAXATOMLIST = 6
	Maximum allowed number of atoms.
constexpr int	MAXFORCEPARAM = 12
	Maximum allowed number of parameters.
constexpr int	NR_RBDIHS = 6
	Maximum terms in interaction_function. Check src/gromacs/gmxpreprocess/toppush.cpp when you change these numbers.
constexpr int	NR_CBTDIHS = 6
constexpr int	NR_FOURDIHS = 4
LIBGROMACS_EXPORT const t_interaction_function	interaction_function [F_NRE]
	Initialised interaction functions descriptor. More...

Enumeration Type Documentation

anonymous enum

Interaction function enums.

This MUST correspond to the t_interaction_function[F_NRE] in src/gromacs/topology/ifunc.cpp.

Enumerator
F_DVDL_TEMPERATURE	Not calculated for now, but should just be the energy (NVT) or enthalpy (NPT), or 0 (NVE).
F_NRE	This number is for the total number of energies.

Function Documentation

static bool IS_ANGLE ( int  ftype )

inlinestatic

Tells if a function type ftype represents an angle.

Per Larsson, 2007-11-06.

Variable Documentation

constexpr unsigned int IF_ATYPE = 1 << 5

With IF_BTYPE or IF_ATYPE the bond/angle can be converted to a constraint or used for vsite parameter determination by grompp.

constexpr unsigned int IF_LIMZERO = 1 << 9

IF_LIMZERO indicates that for a bonded interaction the potential does goes to zero for large distances, thus if such an interaction it not assigned to any node by the domain decomposition, the simulation still continue, if mdrun has been told so.

constexpr unsigned int IF_NULL = 0

These flags tell to some of the routines what can be done with this item in the list.

LIBGROMACS_EXPORT const t_interaction_function interaction_function[F_NRE]

Initialised interaction functions descriptor.

Initialised interaction functions descriptor.

This MUST correspond to the enum in api/legacy/include/gromacs/topology/ifunc.h.

Note also that the longname field of the interaction is used for printing e.g. the mdrun log file in a columnar style, and pr_ebin makes available only 14 printing characters (ie not including the terminating '\0'). So please abbreviate accordingly, e.g. "Conserved En."