added Verlet scheme and NxN non-bonded functionality

[alexxy/gromacs.git] / include / coulomb.h

diff --git a/include/coulomb.h b/include/coulomb.h
index 6fb810d28395c40e7bfedabc10fac5fc1358393e..0bd28f3f8113d5a9bf48e38a70aaa4de0fddbb28 100644 (file)
--- a/include/coulomb.h
+++ b/include/coulomb.h
@@ -38,6 +38,7 @@
 
 #include <stdio.h>
 #include "typedefs.h"
+#include "types/commrec.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -69,16 +70,25 @@ do_ewald(FILE *log,       gmx_bool bVerbose,
  
 real
 ewald_LRcorrection(FILE *fp,
-                              int start,int end,
-                              t_commrec *cr,t_forcerec *fr,
-                              real *chargeA,real *chargeB,
-                              t_blocka *excl,rvec x[],
-                              matrix box,rvec mu_tot[],
-                              int ewald_geometry,real epsilon_surface,
-                              real lambda,real *dvdlambda,
-                              real *vdip,real *vcharge);
-/* Calculate the Long range correction to ewald, due to 
- * 1-4 interactions, surface dipole term and charge terms
+                  int start,int end,
+                  t_commrec *cr,int thread,t_forcerec *fr,
+                  real *chargeA,real *chargeB,
+                  gmx_bool calc_excl_corr,
+                  t_blocka *excl,rvec x[],
+                  matrix box,rvec mu_tot[],
+                  int ewald_geometry,real epsilon_surface,
+                  rvec *f,tensor vir,
+                  real lambda,real *dvdlambda);
+/* Calculate the Long range correction to the Ewald sum,
+ * due to excluded pairs and/or surface dipole terms.
+ */
+
+real
+ewald_charge_correction(t_commrec *cr,t_forcerec *fr,real lambda,matrix box,
+                       real *dvdlambda,tensor vir);
+/* Calculate the Long range correction to the Ewald sum,
+ * due to a net system charge.
+ * Should only be called on one thread.
  */
 
 /* Routines to set global constants for speeding up the calculation