Adam's wham update

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

diff --git a/source/wham/src-HCD/wham_calc1.F b/source/wham/src-HCD/wham_calc1.F
index 7e4512d..2d1d661 100644 (file)
--- a/source/wham/src-HCD/wham_calc1.F
+++ b/source/wham/src-HCD/wham_calc1.F
@@ -639,7 +639,7 @@ c     &   " WHAM_COMM",WHAM_COMM
           sumE_p(i,iparm)=0.0d0
           sumEbis_p(i,iparm)=0.0d0
           sumEsq_p(i,iparm)=0.0d0
-          do j=1,nQ+2
+          do j=1,nQ+6
             sumQ_p(j,i,iparm)=0.0d0
             sumQsq_p(j,i,iparm)=0.0d0
             sumEQ_p(j,i,iparm)=0.0d0
@@ -654,7 +654,7 @@ c     &   " WHAM_COMM",WHAM_COMM
           sumE(i,iparm)=0.0d0
           sumEbis(i,iparm)=0.0d0
           sumEsq(i,iparm)=0.0d0
-          do j=1,nQ+2
+          do j=1,nQ+6
             sumQ(j,i,iparm)=0.0d0
             sumQsq(j,i,iparm)=0.0d0
             sumEQ(j,i,iparm)=0.0d0
@@ -854,7 +854,7 @@ c          call restore_parm(iparm)
             sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
             sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
             sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
-            do j=1,nQ+2
+            do j=1,nQ+6
               sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
               sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
               sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
@@ -865,7 +865,7 @@ c          call restore_parm(iparm)
             sumE(k,iparm)=sumE(k,iparm)+etot*weight
             sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
             sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
-            do j=1,nQ+2
+            do j=1,nQ+6
               sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
               sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
               sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
@@ -1085,7 +1085,7 @@ c          call restore_parm(iparm)
      &    sumW(i,iparm)
         sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
      &    -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
-        do j=1,nQ+2
+        do j=1,nQ+6
           sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
           sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
      &     -sumQ(j,i,iparm)**2
@@ -1096,15 +1096,15 @@ c          call restore_parm(iparm)
      &   (startGridT+i*delta_T))+potEmin
         write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
      &   sumW(i,iparm),sumE(i,iparm)
-        write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+        write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+6)
         write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
-     &   (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+     &   (sumQsq(j,i,iparm),j=1,nQ+6),(sumEQ(j,i,iparm),j=1,nQ+6)
         write (iout,*) 
         write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
      &   sumW(i,iparm),sumE(i,iparm)
-        write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+        write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+6)
         write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
-     &   (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+     &   (sumQsq(j,i,iparm),j=1,nQ+6),(sumEQ(j,i,iparm),j=1,nQ+6)
         write (34,*) 
         call flush(34)
       enddo