X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=cede3803f1145af60ca82358f9bb4e6655490848;hb=ad2687da4ea0c0ddde6c400a60c4817a689b3dff;hp=810275a816ae31a92c1335c24e4a4c7573371593;hpb=a1bbedcfb50a59f5ae082fe9016af63119b205cc;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 810275a..cede380 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -1908,11 +1908,15 @@ C      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         gcorr_loc(i)=0.0d0
       enddo
       do i=iatel_s,iatel_e
-          if (i.eq.1) cycle
+          if (i.eq.1) then 
+           if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+     &  .or. itype(i+2).eq.ntyp1) cycle
+          else
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
      &  .or. itype(i+2).eq.ntyp1
      &  .or. itype(i-1).eq.ntyp1
      &) cycle
+         endif
         if (itel(i).eq.0) goto 1215
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1932,11 +1936,16 @@ C      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         num_conti=0
 C        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (j.eq.1) cycle
+          if (j.eq.1) then
+           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+     & .or.itype(j+2).eq.ntyp1
+     &) cycle  
+          else     
           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
      & .or.itype(j+2).eq.ntyp1
      & .or.itype(j-1).eq.ntyp1
      &) cycle
+         endif
 C
 C) cycle
           if (itel(j).eq.0) goto 1216
@@ -1969,7 +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
@@ -1980,7 +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
@@ -2000,7 +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))
@@ -2032,7 +2040,7 @@ c             write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
 c     &'evdw1',i,j,evdwij
 c     &,iteli,itelj,aaa,evdw1
 
-              write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
+C              write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
 c          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
 c     &      iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
 c     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
@@ -3272,13 +3280,14 @@ C        else
          else
           diff = vbld(i)-vbldp0
 c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+         endif
           estr=estr+diff*diff
           do j=1,3
             gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
           enddo
-        endif
-        write (iout,'(a7,i5,4f7.3)')
-     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
+C        endif
+C        write (iout,'(a7,i5,4f7.3)')
+C     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
       enddo
       estr=0.5d0*AKP*estr+estr1
 c
@@ -3290,8 +3299,8 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+C            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+C     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)