X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M-NEWCORR%2Fenecalc1.F;h=4372c6fac1cf4b2cd379ee266dfad977678635f4;hb=5467f8060e885151d3415a9897913776c337d88a;hp=8e4fa74db5274d49377bca7662e828a4d9ff82a7;hpb=4d3fd4762ad7bfc6b3fdd9915befe7ea8da7f2e0;p=unres.git

diff --git a/source/wham/src-M-NEWCORR/enecalc1.F b/source/wham/src-M-NEWCORR/enecalc1.F
index 8e4fa74..4372c6f 100644
--- a/source/wham/src-M-NEWCORR/enecalc1.F
+++ b/source/wham/src-M-NEWCORR/enecalc1.F
@@ -33,7 +33,7 @@
       double precision rmsnat,gyrate
       external rmsnat,gyrate
       double precision tole /1.0d-1/
-      integer i,itj,ii,iii,j,k,l,licz
+      integer i,itj,ii,iii,j,k,l,licz,itmp
       integer ir,ib,ipar,iparm
       integer iscor,islice
       real*4 csingle(3,maxres2)
@@ -157,15 +157,23 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
         call etotal(energia(0),fT)
 #ifdef DEBUG
         write (iout,*) "Conformation",i
-          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
-          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
+c         write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+c         write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
         call enerprint(energia(0),fT)
-        write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
-        write (iout,*) "ftors",ftors
-        call briefout(i,energia(0))
-        temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
-        write (iout,*) "temp", temp
-        call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
+c       write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
+c       write (iout,*) "ftors",ftors
+       itmp=igeom
+       igeom=iout
+       call cartout(i)
+c       call briefout(i,energia(0))
+       igeom=itmp
+       call intout
+c       temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
+c       write (iout,*) "temp", temp
+       itmp=ipdb
+       ipdb=iout
+       call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
+       ipdb=itmp
 #endif
         if (energia(0).ge.1.0d20) then
           write (iout,*) "NaNs detected in some of the energy",
@@ -202,10 +210,15 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
 c              call intout
+#ifdef DEBUG
+              itmp=ipdb
+              ipdb=iout
               call pdbout(indstart(me1)+iii,
      & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
      &energia(0),eini,0.0d0,0.0d0)
+              ipdb=itmp
               call enerprint(energia(0),fT)
+#endif
               errmsg_count=errmsg_count+1
               if (errmsg_count.gt.maxerrmsg_count) 
      &          write (iout,*) "Too many warning messages"