zmiany, wylaczenie diagnostyki, dzialajacy WHAM

[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 810275a..7217542 100644 (file)
--- 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
@@ -2032,7 +2041,7 @@ 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 +3281,14 @@ 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 +3300,8 @@ 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)
@@ -3320,8 +3330,8 @@ c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
               usum=usum+uprod1
               usumsqder=usumsqder+ud(j)*uprod2
             enddo
-c            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
-c     &      AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+            write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+     &      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)