Merge gromacs-4-6 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_bluegene / nb_kernel_gen_bluegene.h

diff --git a/src/gromacs/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_gen_bluegene.h b/src/gromacs/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_gen_bluegene.h
index 1dd9318d117021151834f676cb1891216a717162..a8cdc3440fa00cf7deccdd3859f5eac6108fbb5c 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_gen_bluegene.h
+++ b/src/gromacs/gmxlib/nonbonded/nb_kernel_bluegene/nb_kernel_gen_bluegene.h
@@ -69,10 +69,23 @@ void NB_KERNEL (
     ntype            = *p_ntype;       
     nthreads         = *p_nthreads;    
     _facel           = *p_facel;       
-    _tabscale        = *p_tabscale;    
-    _gbtabscale      = *p_gbtabscale;    
-    _krf             = *p_krf;    
-    _crf             = *p_crf;    
+#if (COULOMB == COULOMB_TAB || VDW == VDW_TAB)
+    _tabscale        = *p_tabscale;
+#else
+    _tabscale        = 0.0;
+#endif
+#if COULOMB == REACTION_FIELD
+    _krf             = *p_krf;
+    _crf             = *p_crf;
+#else
+    _krf             = 0.0;
+    _crf             = 0.0;
+#endif
+#if COULOMB == GENERALIZED_BORN
+    _gbtabscale      = *p_gbtabscale;
+#else
+    _gbtabscale      = 0.0;
+#endif
     nj1              = 0;              
 
     for(n=0; (n<nri); n++)
@@ -108,7 +121,11 @@ void NB_KERNEL (
        int k,ggid;
 
        real _iq   = _facel * charge[ii];
+#if COULOMB == GENERALIZED_BORN
        real _isai = invsqrta[ii];
+#else
+       real _isai = 0.0;
+#endif
 
        // add the shift vector to all water atoms
 
@@ -211,7 +228,7 @@ void NB_KERNEL (
 
 #if COULOMB == GENERALIZED_BORN
            dvda[jnr11] -= __creal(dvdaj);
-           dvda[jnr21] -= __creal(dvdaj);
+           dvda[jnr21] -= __cimag(dvdaj);
 
            dvdaj = __cmplx(dvda[jnr12],dvda[jnr22]);
 #endif
@@ -236,7 +253,7 @@ void NB_KERNEL (
                         
 #if COULOMB == GENERALIZED_BORN
            dvda[jnr12] -= __creal(dvdaj);
-           dvda[jnr22] -= __creal(dvdaj);
+           dvda[jnr22] -= __cimag(dvdaj);
 
            dvdaj = __cmplx(dvda[jnr13],dvda[jnr23]);
 #endif
@@ -260,7 +277,7 @@ void NB_KERNEL (
 
 #if COULOMB == GENERALIZED_BORN
            dvda[jnr13] -= __creal(dvdaj);
-           dvda[jnr23] -= __creal(dvdaj);
+           dvda[jnr23] -= __cimag(dvdaj);
 #endif
 
 #ifndef NO_FORCE