Merge origin/release-4-6 into master

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

diff --git a/src/gromacs/legacyheaders/types/enums.h b/src/gromacs/legacyheaders/types/enums.h
index 3645ffa71b01c57dc58914584a97385004cbdb45..986dce8872bb89c4c38ca2a1165528556448d6f2 100644 (file)
--- a/src/gromacs/legacyheaders/types/enums.h
+++ b/src/gromacs/legacyheaders/types/enums.h
@@ -39,6 +39,9 @@
 #ifdef __cplusplus
 extern "C" {
 #endif
+#if 0
+} /* fixes auto-indentation problems */
+#endif
 
 /* note: these enums should correspond to the names in gmxlib/names.c */
 
@@ -76,15 +79,16 @@ enum {
   erscNO, erscALL, erscCOM, erscNR
 };
 
-enum { 
+enum {
   ecutsGROUP, ecutsVERLET, ecutsNR
 };
 
 /* Coulomb / VdW interaction modifiers.
  * grompp replaces eintmodPOTSHIFT_VERLET by eintmodPOTSHIFT or eintmodNONE.
+ * Exactcutoff is only used by Reaction-field-zero, and is not user-selectable.
  */
-enum {
-    eintmodPOTSHIFT_VERLET, eintmodPOTSHIFT, eintmodNONE, eintmodNR
+enum eintmod {
+    eintmodPOTSHIFT_VERLET, eintmodPOTSHIFT, eintmodNONE, eintmodPOTSWITCH, eintmodEXACTCUTOFF, eintmodNR
 };
 
 /*
@@ -351,6 +355,86 @@ enum {
   eAdressSITEcom,eAdressSITEcog, eAdressSITEatom, eAdressSITEatomatom, eAdressSITENR
 };
 
+
+/* The interactions contained in a (possibly merged) table
+ * for computing electrostatic, VDW repulsion and/or VDW dispersion 
+ * contributions.
+ */
+enum gmx_table_interaction
+{
+    GMX_TABLE_INTERACTION_ELEC,
+    GMX_TABLE_INTERACTION_VDWREP_VDWDISP,
+    GMX_TABLE_INTERACTION_VDWEXPREP_VDWDISP,
+    GMX_TABLE_INTERACTION_VDWDISP,
+    GMX_TABLE_INTERACTION_ELEC_VDWREP_VDWDISP,
+    GMX_TABLE_INTERACTION_ELEC_VDWEXPREP_VDWDISP,
+    GMX_TABLE_INTERACTION_ELEC_VDWDISP,
+    GMX_TABLE_INTERACTION_NR
+};
+
+/* Different formats for table data. Cubic spline tables are typically stored
+ * with the four Y,F,G,H intermediate values (check tables.c for format), which
+ * makes it easy to load with a single 4-way SIMD instruction too.
+ * Linear tables only need one value per table point, or two if both V and F
+ * are calculated. However, with SIMD instructions this makes the loads unaligned,
+ * and in that case we store the data as F, D=F(i+1)-F(i), V, and then a blank value,
+ * which again makes it possible to load as a single instruction.
+ */
+enum gmx_table_format
+{
+    GMX_TABLE_FORMAT_CUBICSPLINE_YFGH,
+    GMX_TABLE_FORMAT_LINEAR_VF,
+    GMX_TABLE_FORMAT_LINEAR_V,
+    GMX_TABLE_FORMAT_LINEAR_F,
+    GMX_TABLE_FORMAT_LINEAR_FDV0,
+    GMX_TABLE_FORMAT_NR
+};
+
+/* Neighborlist geometry type.
+ * Kernels will compute interactions between two particles, 
+ * 3-center water, 4-center water or coarse-grained beads.
+ */
+enum gmx_nblist_kernel_geometry
+{
+    GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE,
+    GMX_NBLIST_GEOMETRY_WATER3_PARTICLE,
+    GMX_NBLIST_GEOMETRY_WATER3_WATER3,
+    GMX_NBLIST_GEOMETRY_WATER4_PARTICLE,
+    GMX_NBLIST_GEOMETRY_WATER4_WATER4,
+    GMX_NBLIST_GEOMETRY_CG_CG,
+    GMX_NBLIST_GEOMETRY_NR
+};
+
+/* Types of electrostatics calculations available inside nonbonded kernels.
+ * Note that these do NOT necessarily correspond to the user selections in the MDP file;
+ * many interactions for instance map to tabulated kernels.
+ */
+enum gmx_nbkernel_elec
+{
+    GMX_NBKERNEL_ELEC_NONE,
+    GMX_NBKERNEL_ELEC_COULOMB,
+    GMX_NBKERNEL_ELEC_REACTIONFIELD,
+    GMX_NBKERNEL_ELEC_CUBICSPLINETABLE,
+    GMX_NBKERNEL_ELEC_GENERALIZEDBORN,
+    GMX_NBKERNEL_ELEC_EWALD,
+    GMX_NBKERNEL_ELEC_NR
+};
+
+/* Types of vdw calculations available inside nonbonded kernels.
+ * Note that these do NOT necessarily correspond to the user selections in the MDP file;
+ * many interactions for instance map to tabulated kernels.
+ */
+enum gmx_nbkernel_vdw
+{
+    GMX_NBKERNEL_VDW_NONE,
+    GMX_NBKERNEL_VDW_LENNARDJONES,
+    GMX_NBKERNEL_VDW_BUCKINGHAM,
+    GMX_NBKERNEL_VDW_CUBICSPLINETABLE,
+    GMX_NBKERNEL_VDW_NR
+};
+
+
+
 #ifdef __cplusplus
 }
 #endif