pbx for xr

Author: slipchenko

bin/efpmd

@@ -150,6 +150,12 @@ struct efp_opts {
 	int enable_cutoff;
 	/** Cutoff distance for fragment-fragment interactions. */
 	double swf_cutoff;
+	/** Enable ligand-fragment energy decomposition from total system */ 
+    int enable_pairwise; 
+    /** Index of ligand for enable_pairwise; default = 0; */
+    int ligand;
+    /** Prints fragment coordinates rearranged around ligand. Applicable for periodic simulations only. */
+    int print_pbc;
 };
 
 /** EFP energy terms. */
@@ -1047,6 +1053,18 @@ void efp_shutdown(struct efp *efp);
  */
 const char *efp_result_to_string(enum efp_result res);
 
+/**
+ * Get the interaction energies of ligand-fragment pairs 
+ *
+ * \param[in] efp The efp structure.
+ *
+ * \param[out] total energy and energy components of each ligand-fragment pair
+ *
+ */
+enum efp_result efp_get_pairwise_energy(struct efp *efp, 
+                                        struct efp_energy *pair_energies);
+
+
 #ifdef __cplusplus
 } /* extern "C" */
 #endif

include/efp.h

@@ -527,6 +527,8 @@ efp_frag_frag_xr(struct efp *efp, size_t frag_i, size_t frag_j, double *lmo_s,
     struct swf swf = efp_make_swf(efp, fr_i, fr_j, 1);
     // skip calculations if distance between fragments is too big...
     if (swf.swf == 0.0) {
+        *exr_out = 0.0;
+        *ecp_out = 0.0;
         return;
     }
     else {