introduction of shielding to cluster DEBUG mode

[unres.git] / source / wham / src-M / wham_calc1.F

diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F
index 77fc439..1d27235 100644 (file)
--- a/source/wham/src-M/wham_calc1.F
+++ b/source/wham/src-M/wham_calc1.F
@@ -1,4 +1,4 @@
-      subroutine WHAM_CALC(islice,*)
+             subroutine WHAM_CALC(islice,*)
 ! Weighed Histogram Analysis Method (WHAM) code
 ! Written by A. Liwo based on the work of Kumar et al., 
 ! J.Comput.Chem., 13, 1011 (1992)
@@ -36,6 +36,7 @@ c      parameter (MaxHdim=200000)
       include "COMMON.SBRIDGE"
       include "COMMON.PROT"
       include "COMMON.ENEPS"
+      include "COMMON.SHIELD"
       integer MaxPoint,MaxPointProc
       parameter (MaxPoint=MaxStr,
      & MaxPointProc=MaxStr_Proc)
@@ -113,6 +114,7 @@ c      parameter (MaxHdim=200000)
       do t=0,MaxN
         htot(t)=0
       enddo
+#define DEBUG
 #ifdef MPI
       do i=1,scount(me1)
 #else
@@ -228,7 +230,7 @@ c        write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
         do iparm=1,nParmSet
 #ifdef DEBUG
           write (iout,'(2i5,21f8.2)') i,iparm,
-     &     (enetb(k,i,iparm),k=1,21)
+     &     (enetb(k,i,iparm),k=1,22)
 #endif
           call restore_parm(iparm)
 #ifdef DEBUG
@@ -820,7 +822,7 @@ C     &            +ftprim(6)*evdw_t
      &            ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
      &            ftprim(1)*wsccor*esccor
             ebis=ftbis(1)*wsc*(evdw+ft(6)*evdw_t)
-     &            +ftbis(1)**wscp*evdw2+
+     &            +ftbis(1)*wscp*evdw2+
      &            ftbis(1)*welec*ees
      &            +ftbis(1)*wvdwpp*evdw
      &            +ftbis(1)*wtor*etors+
@@ -1284,5 +1286,5 @@ C     &            +ftprim(6)*evdw_t
 #endif
 
       return
-
+#undef DEBUG
       end