C
C PRINT OUT THE RESULTS OF CLUSTER ANALYSIS
C
- ii1= index(intinname,'/')
+ ii1= index(intname,'/')
ii2=ii1
ii1=ii1+1
do while (ii2.gt.0)
ii1=ii1+ii2
- ii2=index(intinname(ii1:),'/')
+ ii2=index(intname(ii1:),'/')
enddo
- ii = ii1+index(intinname(ii1:),'.')-1
+ ii = ii1+index(intname(ii1:),'.')-1
if (ii.eq.0) then
- ii=ilen(intinname)
+ ii=ilen(intname)
else
ii=ii-1
endif
- prefixp=intinname(ii1:ii)
+ prefixp=intname(ii1:ii)
cd print *,icut,printang(icut),printpdb(icut),printmol2(icut)
cd print *,'ecut=',ecut
WRITE (iout,100) NGR
write (iout,'(/A,F8.1,A,F8.1)')
& 'Max. distance in the family:',amax_dim,
& '; average distance in the family:',ave_dim
- if (refstr .or. pdbref) write (iout,'(a,i5,f8.3)')
+ if (refstr .or. pdbref) then
+ write (iout,'(a,i5,2f8.3)')
& "RMSD of the lowest-energy conformation #",nconf(igr,1),
- & rmsnat(nconf(igr,1))
+ & rmsnat(nconf(igr,1)),rmstab(nconf(igr,1))
+ rmsave=0.0d0
+ do i=1,licz(igr)
+ rmsave=rmsave+rmsnat(nconf(igr,i))
+ enddo
+ rmsave=rmsave/licz(igr)
+ write (iout,'(a,f8.3)') "Average RMSD in the family",rmsave
+ endif
19 CONTINUE
WRITE (iout,400)
WRITE (iout,500) (I,IASS(I),I=1,NCON)
else
c Produce only a single PDB file for the leading member of the family
write (iout,*) 'Writing pdb file: icon=',icon
+ if (from_cart .or. from_cx) then
+
+ do ii=1,2*nres
+ do j=1,3
+ c(j,ii)=allcart(j,ii,icon)
+ enddo
+ enddo
+
+ else
+
do ii=1,nres
phi(ii)=phiall(ii,icon)
theta(ii)=thetall(ii,icon)
omeg(ii)=omall(ii,icon)
enddo
call chainbuild
+
+ endif
+
cfname=prefixp(:ilen(prefixp))//numm(:ilen(numm))//exten
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
c print *,'Calling pdbout'