#include <vector>
#include "gromacs/math/vectypes.h"
+#include "gromacs/topology/ifunc.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
-/* check kernel/toppush.c when you change these numbers */
-#define MAXATOMLIST 6
-#define MAXFORCEPARAM 12
-#define NR_RBDIHS 6
-#define NR_CBTDIHS 6
-#define NR_FOURDIHS 4
-
-typedef int t_iatom;
-
-/* this MUST correspond to the
- t_interaction_function[F_NRE] in gmxlib/ifunc.c */
-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_VSITE2,
- F_VSITE3,
- F_VSITE3FD,
- F_VSITE3FAD,
- F_VSITE3OUT,
- F_VSITE4FD,
- F_VSITE4FDN,
- F_VSITEN,
- F_COM_PULL,
- 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, /* 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 */
-};
-
-#define IS_RESTRAINT_TYPE(ifunc) ((((ifunc) == F_POSRES) || ((ifunc) == F_FBPOSRES) || ((ifunc) == F_DISRES) || ((ifunc) == F_RESTRBONDS) || ((ifunc) == F_DISRESVIOL) || ((ifunc) == F_ORIRES) || ((ifunc) == F_ORIRESDEV) || ((ifunc) == F_ANGRES) || ((ifunc) == F_ANGRESZ) || ((ifunc) == F_DIHRES)))
-
typedef union t_iparams
{
/* Some parameters have A and B values for free energy calculations.
#ifndef GMX_TOPOLOGY_IFUNC_H
#define GMX_TOPOLOGY_IFUNC_H
-#include "gromacs/topology/idef.h"
+#include "gromacs/math/vectypes.h"
struct t_fcdata;
struct t_graph;
+union t_iparams;
struct t_mdatoms;
struct t_pbc;
+/* TODO: Remove this typedef when t_ilist is removed */
+typedef int t_iatom;
+
/* Real vector type with an additional, unused 4th element.
* This type is used to allow aligned 4-wide SIMD loads and stores.
*/
* ddgatindex is NULL when domain decomposition is not used.
*/
-#define IF_NULL 0
-#define IF_BOND 1
-#define IF_VSITE 1<<1
-#define IF_CONSTRAINT 1<<2
-#define IF_CHEMBOND 1<<3
-#define IF_BTYPE 1<<4
-#define IF_ATYPE 1<<5
-#define IF_TABULATED 1<<6
-#define IF_LIMZERO 1<<7
+constexpr unsigned int IF_NULL = 0;
+constexpr unsigned int IF_BOND = 1 << 0;
+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;
+constexpr unsigned int IF_ATYPE = 1 << 5;
+constexpr unsigned int IF_TABULATED = 1 << 6;
+constexpr unsigned int IF_LIMZERO = 1 << 7;
/* These flags tell to some of the routines what can be done with this
* item in the list.
* With IF_BOND a bonded interaction will be calculated.
* it not assigned to any node by the domain decompostion, the simulation
* still continue, if mdrun has been told so.
*/
-typedef struct // NOLINT (clang-analyzer-optin.performance.Padding)
+
+struct t_interaction_function // NOLINT (clang-analyzer-optin.performance.Padding)
{
const char *name; /* the name of this function */
const char *longname; /* The name for printing etc. */
/* this corresponds to the number of params in */
/* iparams struct! (see idef.h) */
/* A and B are for normal and free energy components respectively. */
- unsigned long flags; /* Flags (see above) */
+ unsigned int flags; /* Flags (see above) */
int nrnb_ind; /* index for nrnb (-1 if unknown) */
t_ifunc *ifunc; /* the function it self */
-} t_interaction_function;
+};
#define NRFPA(ftype) (interaction_function[(ftype)].nrfpA)
#define NRFPB(ftype) (interaction_function[(ftype)].nrfpB)
#define IS_TABULATED(ftype) (interaction_function[(ftype)].flags & IF_TABULATED)
+/* this MUST correspond to the
+ t_interaction_function[F_NRE] in gmxlib/ifunc.c */
+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_VSITE2,
+ F_VSITE3,
+ F_VSITE3FD,
+ F_VSITE3FAD,
+ F_VSITE3OUT,
+ F_VSITE4FD,
+ F_VSITE4FDN,
+ F_VSITEN,
+ F_COM_PULL,
+ 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, /* 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 */
+};
+
+static inline bool IS_RESTRAINT_TYPE(int ifunc)
+{
+ return
+ ifunc == F_POSRES || ifunc == F_FBPOSRES ||
+ ifunc == F_DISRES || ifunc == F_RESTRBONDS || ifunc == F_DISRESVIOL ||
+ ifunc == F_ORIRES || ifunc == F_ORIRESDEV ||
+ ifunc == F_ANGRES || ifunc == F_ANGRESZ || ifunc == F_DIHRES;
+}
+
+/* Maximum allowed number of atoms, parameters and terms in interaction_function.
+ * Check kernel/toppush.c when you change these numbers.
+ */
+constexpr int MAXATOMLIST = 6;
+constexpr int MAXFORCEPARAM = 12;
+constexpr int NR_RBDIHS = 6;
+constexpr int NR_CBTDIHS = 6;
+constexpr int NR_FOURDIHS = 4;
+
extern const t_interaction_function interaction_function[F_NRE];
/* initialised interaction functions descriptor */
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff