added Verlet scheme and NxN non-bonded functionality

[alexxy/gromacs.git] / include / types / idef.h

diff --git a/include/types/idef.h b/include/types/idef.h
index 0fa9a1b19fc98c57e91f4697a3f9a7def65fd0d3..7d44e4ccb2a881627feb6a51ec03d20fb22ba382 100644 (file)
--- a/include/types/idef.h
+++ b/include/types/idef.h
@@ -146,6 +146,12 @@ enum {
 
 #define IS_RESTRAINT_TYPE(ifunc) (((ifunc==F_POSRES) || (ifunc==F_DISRES) || (ifunc==F_RESTRBONDS) || (ifunc==F_DISRESVIOL) || (ifunc==F_ORIRES) || (ifunc==F_ORIRESDEV) || (ifunc==F_ANGRES) || (ifunc == F_ANGRESZ) || (ifunc==F_DIHRES)))
 
+/* A macro for checking if ftype is an explicit pair-listed LJ or COULOMB
+ * interaction type:
+ * bonded LJ (usually 1-4), or special listed non-bonded for FEP.
+ */
+#define IS_LISTED_LJ_C(ftype) ((ftype) >= F_LJ14 && (ftype) <= F_LJC_PAIRS_NB)
+
 typedef union
 {
   /* Some parameters have A and B values for free energy calculations.