integer errmsg_count,maxerrmsg_count /100/
double precision rmsnat,gyrate
external rmsnat,gyrate
- double precision tole /1.0d-1/
+c double precision tole /1.0d-1/
integer i,itj,ii,iii,j,k,l,licz,ipermin
integer ir,ib,ipar,iparm
integer iscor,islice,scount_buff(0:99)
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),
- & ((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 & ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
c write (iout,*) "ftors(1)",ftors(1)
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),eini,energia(0)
#endif
if (ipar.eq.iparm .and. einicheck.gt.0 .and.
+! & dabs(eini-energia(0)-energia(27)).gt.tole) then
& dabs(eini-energia(0)).gt.tole) then
if (errmsg_count.le.maxerrmsg_count) then
write (iout,'(2a,2e15.5,a,2i8,a,f8.1)')
& "Warning: energy differs remarkably from ",
- & " the value read in: ",energia(0),eini," point",
+! & " the value read in: ",energia(0)+energia(27),eini," point",
+ & " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
& ((c(l,k+nres),l=1,3),k=nnt,nct)
c call intout
call pdbout(indstart(me1)+iii,
- & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
- &energia(0),eini,0.0d0,0.0d0)
+ & 1.0d0/(1.987D-3*beta_h(ib,ipar)),energia(0),eini,0.0d0,0.0d0)
call enerprint(energia(0),fT)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
iii=iii+1
if (q(1,iii).le.0.0d0 .and. indpdb.gt.0)
& q(1,iii)=qwolynes(0,0,ipermin)
- write (iout,*) "q",(q(k,iii),k=1,nQ)," rms",q(nQ+1,iii)
write (ientout,rec=iii)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),