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cluster unres
[unres.git]
/
source
/
cluster
/
unres
/
src
/
wrtclust.f
diff --git
a/source/cluster/unres/src/wrtclust.f
b/source/cluster/unres/src/wrtclust.f
index
ca43876
..
3f057b2
100644
(file)
--- a/
source/cluster/unres/src/wrtclust.f
+++ b/
source/cluster/unres/src/wrtclust.f
@@
-25,20
+25,20
@@
c ICANT(I,J)=((NCON+NCON-J)*(J-1))/2+I-J
C
C PRINT OUT THE RESULTS OF CLUSTER ANALYSIS
C
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=ii1
ii1=ii1+1
do while (ii2.gt.0)
ii1=ii1+ii2
- ii2=index(intinname(ii1:),'/')
+ ii2=index(intname(ii1:),'/')
enddo
enddo
- ii = ii1+index(intinname(ii1:),'.')-1
+ ii = ii1+index(intname(ii1:),'.')-1
if (ii.eq.0) then
if (ii.eq.0) then
- ii=ilen(intinname)
+ ii=ilen(intname)
else
ii=ii-1
endif
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
cd print *,icut,printang(icut),printpdb(icut),printmol2(icut)
cd print *,'ecut=',ecut
WRITE (iout,100) NGR
@@
-94,9
+94,17
@@
cd print '(3i4,f12.4)',ind,ii,jj,curr_dist
write (iout,'(/A,F8.1,A,F8.1)')
& 'Max. distance in the family:',amax_dim,
& '; average distance in the family:',ave_dim
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),
& "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)
19 CONTINUE
WRITE (iout,400)
WRITE (iout,500) (I,IASS(I),I=1,NCON)
@@
-237,6
+245,16
@@
c Write conformations of the family i to PDB files
else
c Produce only a single PDB file for the leading member of the family
write (iout,*) 'Writing pdb file: icon=',icon
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)
do ii=1,nres
phi(ii)=phiall(ii,icon)
theta(ii)=thetall(ii,icon)
@@
-244,6
+262,9
@@
c Produce only a single PDB file for the leading member of the family
omeg(ii)=omall(ii,icon)
enddo
call chainbuild
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'
cfname=prefixp(:ilen(prefixp))//numm(:ilen(numm))//exten
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
c print *,'Calling pdbout'