real*4 csingle(3,maxres2)
character*64 nazwa,bprotfile_temp
character*3 liczba
- integer i,is,ie,j,ii,jj,k,kk,l,ll,mm,if
+ integer i,is,ie,j,ii,jj,k,kk,l,ll,mm,if,m
integer nrec,nlines,iscor,islice
double precision energ
integer ilen,iroof
& eini,efree,rmsdev,(prop(j),j=1,nQ),iscor
ii=ii+1
kk=kk+1
+ write(iout,*) 'BXWEJ',eini,l
+ flush(iout)
if (mod(kk,isampl(iparm)).eq.0) then
jj=jj+1
write(ientout,rec=jj)
& nss,(ihpb(k),jhpb(k),k=1,nss),
& eini,efree,rmsdev,(prop(j),j=1,nQ),iR,ib,iparm
#ifdef DEBUG
- do i=1,2*nres
+ do l=1,2*nres
do j=1,3
- c(j,i)=csingle(j,i)
+ c(j,l)=csingle(j,l)
enddo
enddo
call int_from_cart1(.false.)
write (iout,*) "Writing conformation, record",jj
write (iout,*) "Cartesian coordinates"
- write (iout,'(8f10.5)') ((c(j,i),j=1,3),i=1,nres)
- write (iout,'(8f10.5)') ((c(j,i+nres),j=1,3),i=nnt,nct)
+ write (iout,'(8f10.5)') ((c(j,m),j=1,3),m=1,nres)
+ write (iout,'(8f10.5)') ((c(j,m+nres),j=1,3),m=nnt,nct)
write (iout,*) "Internal coordinates"
write (iout,'(8f10.4)') (vbld(k),k=nnt+1,nct)
write (iout,'(8f10.4)') (vbld(k),k=nres+nnt,nres+nct)