X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fenecalc1.F;h=3a5dbf3ff2506494d43f180aa82bf43a0402eec2;hb=4d4be87fb43102a6a5be442699a953ef327ecbde;hp=ab0a40869b4b9dc6ac613f8adba9a673982a4fe4;hpb=c65d296f3cdc480d3737eae335a510332b4f0dc8;p=unres.git

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index ab0a408..3a5dbf3 100644
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -60,6 +60,8 @@
           enddo
         enddo
       enddo
+      write (iout,*) "indstart(me1),indend(me1)"
+     &,indstart(me1),indend(me1)
       do i=indstart(me1),indend(me1)
 #else
       do iparm=1,nParmSet
@@ -71,6 +73,7 @@
       enddo
       do i=1,ntot
 #endif
+
         read(ientout,rec=i,err=101) 
      &    ((csingle(l,k),l=1,3),k=1,nres),
      &    ((csingle(l,k+nres),l=1,3),k=nnt,nct),
@@ -154,7 +157,10 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
      &      wtor_d,wsccor,wbond
 #endif
+C        write (iout,*) "tuz przed energia"
         call etotal(energia(0),fT)
+C        write (iout,*) "tuz za energia"
+
 #ifdef DEBUG
         write (iout,*) "Conformation",i
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
@@ -220,8 +226,9 @@ c              call intout
               endif
             endif
           endif
+C          write (iout,*) "Czy tu dochodze"
           potE(iii+1,iparm)=energia(0)
-          do k=1,21
+          do k=1,22
             enetb(k,iii+1,iparm)=energia(k)
           enddo
 #ifdef DEBUG
@@ -737,7 +744,7 @@ c------------------------------------------------------------------------------
       call int_from_cart1(.false.)
       do j=nnt+1,nct
         if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. 
-     &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
+     &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.6.0d0)) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
      &      " for conformation",ii
@@ -762,7 +769,7 @@ c------------------------------------------------------------------------------
       do j=nnt,nct
         itj=itype(j)
         if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and. 
-     &     (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
+     &     (vbld(nres+j)-dsc(iabs(itj))).gt.5.0d0) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
      &     " for conformation",ii