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

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 7217542..cede380 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -1978,7 +1978,7 @@ C End diagnostics
           if (yj.lt.0) yj=yj+boxysize
           zj=mod(zj,boxzsize)
           if (zj.lt.0) zj=zj+boxzsize
-      dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+      dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
       xj_safe=xj
       yj_safe=yj
       zj_safe=zj
@@ -1989,7 +1989,7 @@ C End diagnostics
           xj=xj_safe+xshift*boxxsize
           yj=yj_safe+yshift*boxysize
           zj=zj_safe+zshift*boxzsize
-          dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+          dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
           if(dist_temp.lt.dist_init) then
             dist_init=dist_temp
             xj_temp=xj
@@ -2009,7 +2009,6 @@ C End diagnostics
           yj=yj_safe-ymedi
           zj=zj_safe-zmedi
        endif
-
           rij=xj*xj+yj*yj+zj*zj
             sss=sscale(sqrt(rij))
             sssgrad=sscagrad(sqrt(rij))
@@ -3330,8 +3329,8 @@ C     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
               usum=usum+uprod1
               usumsqder=usumsqder+ud(j)*uprod2
             enddo
-            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
-     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+c            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+c     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
             estr=estr+uprod/usum
             do j=1,3
              gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)