Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / legacyheaders / types / forcerec.h

diff --git a/src/gromacs/legacyheaders/types/forcerec.h b/src/gromacs/legacyheaders/types/forcerec.h
index e1cf22ff95ae60a37857b9745bc8ae9f2f1dfff5..f3f1302d5972ab4ed06a9533ea28a7aa6f6397b4 100644 (file)
--- a/src/gromacs/legacyheaders/types/forcerec.h
+++ b/src/gromacs/legacyheaders/types/forcerec.h
@@ -35,13 +35,16 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 
-#include "ns.h"
-#include "genborn.h"
-#include "qmmmrec.h"
-#include "idef.h"
-#include "nb_verlet.h"
-#include "interaction_const.h"
-#include "hw_info.h"
+#ifndef GMX_LEGACYHEADERS_TYPES_FORCEREC_H
+#define GMX_LEGACYHEADERS_TYPES_FORCEREC_H
+
+#include "gromacs/legacyheaders/types/enums.h"
+#include "gromacs/legacyheaders/types/genborn.h"
+#include "gromacs/legacyheaders/types/hw_info.h"
+#include "gromacs/legacyheaders/types/interaction_const.h"
+#include "gromacs/legacyheaders/types/ns.h"
+#include "gromacs/legacyheaders/types/qmmmrec.h"
+#include "gromacs/topology/idef.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -52,8 +55,7 @@ extern "C" {
 
 /* Abstract type for PME that is defined only in the routine that use them. */
 typedef struct gmx_pme *gmx_pme_t;
-
-
+struct nonbonded_verlet_t;
 
 /* Structure describing the data in a single table */
 typedef struct
@@ -90,20 +92,26 @@ typedef struct
     t_nblist nlist_lr[eNL_NR];
 } t_nblists;
 
-/* macros for the cginfo data in forcerec */
-/* The maximum cg size in cginfo is 63
+/* macros for the cginfo data in forcerec
+ *
+ * Since the tpx format support max 256 energy groups, we do the same here.
+ * Note that we thus have bits 8-14 still unused.
+ *
+ * The maximum cg size in cginfo is 63
  * because we only have space for 6 bits in cginfo,
  * this cg size entry is actually only read with domain decomposition.
  * But there is a smaller limit due to the t_excl data structure
  * which is defined in nblist.h.
  */
-#define SET_CGINFO_GID(cgi, gid)      (cgi) = (((cgi)  &  ~65535)  |  (gid)   )
-#define GET_CGINFO_GID(cgi)        ( (cgi)            &   65535)
+#define SET_CGINFO_GID(cgi, gid)     (cgi) = (((cgi)  &  ~255) | (gid))
+#define GET_CGINFO_GID(cgi)        ( (cgi)            &   255)
+#define SET_CGINFO_FEP(cgi)          (cgi) =  ((cgi)  |  (1<<15))
+#define GET_CGINFO_FEP(cgi)        ( (cgi)            &  (1<<15))
 #define SET_CGINFO_EXCL_INTRA(cgi)   (cgi) =  ((cgi)  |  (1<<16))
 #define GET_CGINFO_EXCL_INTRA(cgi) ( (cgi)            &  (1<<16))
 #define SET_CGINFO_EXCL_INTER(cgi)   (cgi) =  ((cgi)  |  (1<<17))
 #define GET_CGINFO_EXCL_INTER(cgi) ( (cgi)            &  (1<<17))
-#define SET_CGINFO_SOLOPT(cgi, opt)   (cgi) = (((cgi)  & ~(3<<18)) | ((opt)<<18))
+#define SET_CGINFO_SOLOPT(cgi, opt)  (cgi) = (((cgi)  & ~(3<<18)) | ((opt)<<18))
 #define GET_CGINFO_SOLOPT(cgi)     (((cgi)>>18)       &   3)
 #define SET_CGINFO_CONSTR(cgi)       (cgi) =  ((cgi)  |  (1<<20))
 #define GET_CGINFO_CONSTR(cgi)     ( (cgi)            &  (1<<20))
@@ -116,7 +124,7 @@ typedef struct
 #define GET_CGINFO_HAS_VDW(cgi)    ( (cgi)            &  (1<<23))
 #define SET_CGINFO_HAS_Q(cgi)        (cgi) =  ((cgi)  |  (1<<24))
 #define GET_CGINFO_HAS_Q(cgi)      ( (cgi)            &  (1<<24))
-#define SET_CGINFO_NATOMS(cgi, opt)   (cgi) = (((cgi)  & ~(63<<25)) | ((opt)<<25))
+#define SET_CGINFO_NATOMS(cgi, opt)  (cgi) = (((cgi)  & ~(63<<25)) | ((opt)<<25))
 #define GET_CGINFO_NATOMS(cgi)     (((cgi)>>25)       &   63)
 
 
@@ -289,7 +297,6 @@ typedef struct {
     real     sc_r_power;
     real     sc_sigma6_def;
     real     sc_sigma6_min;
-    gmx_bool bSepDVDL;
 
     /* NS Stuff */
     int  eeltype;
@@ -309,13 +316,13 @@ typedef struct {
     rvec        *shift_vec;
 
     /* The neighborlists including tables */
-    int                 nnblists;
-    int                *gid2nblists;
-    t_nblists          *nblists;
+    int                        nnblists;
+    int                       *gid2nblists;
+    t_nblists                 *nblists;
 
-    int                 cutoff_scheme; /* group- or Verlet-style cutoff */
-    gmx_bool            bNonbonded;    /* true if nonbonded calculations are *not* turned off */
-    nonbonded_verlet_t *nbv;
+    int                        cutoff_scheme; /* group- or Verlet-style cutoff */
+    gmx_bool                   bNonbonded;    /* true if nonbonded calculations are *not* turned off */
+    struct nonbonded_verlet_t *nbv;
 
     /* The wall tables (if used) */
     int            nwall;
@@ -334,6 +341,8 @@ typedef struct {
     gmx_bool bTwinRange;
     int      nlr;
     rvec    *f_twin;
+    /* Constraint virial correction for multiple time stepping */
+    tensor   vir_twin_constr;
 
     /* Forces that should not enter into the virial summation:
      * PPPM/PME/Ewald/posres
@@ -368,6 +377,7 @@ typedef struct {
     int      ntype; /* Number of atom types */
     gmx_bool bBHAM;
     real    *nbfp;
+    real    *ljpme_c6grid; /* C6-values used on grid in LJPME */
 
     /* Energy group pair flags */
     int *egp_flags;
@@ -490,3 +500,4 @@ typedef struct {
 #ifdef __cplusplus
 }
 #endif
+#endif