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)
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",
& 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"