- parameter (maxmodel=20)
+ parameter (maxmodel=50)
parameter (maxres=1000)
parameter (maxclust=1000)
character*32 model(maxmodel)
- integer imodel(maxmodel)
+ integer imodel(maxmodel),iindex(maxmodel)
integer ifragpair(maxres,maxmodel,maxmodel),
& ifragpair_new(maxres,maxmodel,maxmodel),
& iflag(maxres),isumfmax(maxmodel),kmax(maxmodel),
do i=1,nmodel
do j=1,nmodel
if (i.eq.j) cycle
- read(*,'(a32,33x,1000i1)')model(i),(ifragpair(k,i,j),k=1,nres)
+ print *,"i",i," j",j
+ read(*,'(a32,32x,1000i2)')model(i),(ifragpair(k,i,j),k=1,nres)
enddo
enddo
do i=1,nmodel
do j=i+1,nmodel
- write(*,'(2a32,1000i1)')model(i),model(j),
+ write(*,'(2a32,1000i2)')model(i),model(j),
& (ifragpair(k,i,j),k=1,nres)
enddo
enddo
enddo
c Write model information
write(2,'(i5)') nmodel_out,nclust
+ ii=0
+ iindex=0
do i=1,nmodel
- if (imodelclust(i).eq.1) write(2,'(a32)') model(i)
+ if (imodelclust(i).eq.1) then
+ ii=ii+1
+ write(2,'(a32)') model(i)
+ iindex(i)=ii
+ endif
enddo
c Write cluster information
do i=1,nclust
write(2,'(2i5)') ninclust(i),nlenclust(i)
- write(2,'(16i5)') (icluster(k,i),k=1,ninclust(i))
+ write(2,'(16i5)') (iindex(icluster(k,i)),k=1,ninclust(i))
write(2,'(16i5)') (ifrag(k,i),k=1,nlenclust(i))
enddo
end
& rms(i,imax(i)), ! rms(i,imax(i))/sqrt(float(i)),
& rmsave ! ,rmsave/sqrt(float(i))
enddo
- rmscut=4.0d0
+ rmscut=7.0d0
rmscut1=1.0d0*rmscut
do i4=nsup,4,-1
if (rms(i4,imin(i4)).le.rmscut) exit
ENDDO
- write (2,'(5000i1)') (frag(i),i=1,resnum2-resnum1+1)
+ write (2,'(5000i2)') (frag(i),i=1,resnum2-resnum1+1)
stop 777
111 print '(2a)','Error opening input file ',fnam1(:len_trim(fnam1))
stop 111