Move ifunc stuff from idef.h to ifunc.h

[alexxy/gromacs.git] / src / gromacs / topology / idef.h

diff --git a/src/gromacs/topology/idef.h b/src/gromacs/topology/idef.h
index f4d4f95614b2ba00d7e3393793ccc4250e10cd50..3ebb53784cd4999fbd5dfa7e9d291fe98918cd50 100644 (file)
--- a/src/gromacs/topology/idef.h
+++ b/src/gromacs/topology/idef.h
@@ -43,117 +43,10 @@
 #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.