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Adam's cluster wham update
[unres.git]
/
source
/
cluster
/
wham
/
src-HCD
/
wrtclust.f
diff --git
a/source/cluster/wham/src-HCD/wrtclust.f
b/source/cluster/wham/src-HCD/wrtclust.f
index
91fc05e
..
0415640
100644
(file)
--- a/
source/cluster/wham/src-HCD/wrtclust.f
+++ b/
source/cluster/wham/src-HCD/wrtclust.f
@@
-186,10
+186,10
@@
c Write out a number of conformations from each family in PDB format and
c create InsightII command file for their displaying in different colors
cfname=prefixp(:ilen(prefixp))//"_T"//ctemper(:ilen(ctemper))
& //"K_"//'ave'//exten
c create InsightII command file for their displaying in different colors
cfname=prefixp(:ilen(prefixp))//"_T"//ctemper(:ilen(ctemper))
& //"K_"//'ave'//exten
- write (iout,*) "cfname",cfname
+c write (iout,*) "cfname",cfname
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
OPEN(ipdb,FILE=CFNAME,STATUS='UNKNOWN',FORM='FORMATTED')
write (ipdb,'(a,f8.2)')
- & "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
+ & "REMARK AVERAGE CONFORMATIONS AT TEMPERATURE",temper
close (ipdb)
I=1
ICON=NCONF(1,1)
close (ipdb)
I=1
ICON=NCONF(1,1)
@@
-227,6
+227,13
@@
c write (iout,*) "ncon_out",ncon_out
c(k,ii)=allcart(k,ii,icon)
enddo
enddo
c(k,ii)=allcart(k,ii,icon)
enddo
enddo
+ nss=nss_all(icon)
+ write (iout,*) "ICON",icon," nss",nss
+ do k=1,nss
+ ihpb(k)=ihpb_all(k,icon)
+ jhpb(k)=jhpb_all(k,icon)
+ write (iout,*) ihpb(k),jhpb(k)
+ enddo
call center
call pdbout(totfree(icon)/beta_h(ib),rmstb(icon),titel)
write (ipdb,'("TER")')
call center
call pdbout(totfree(icon)/beta_h(ib),rmstb(icon),titel)
write (ipdb,'("TER")')
@@
-240,6
+247,7
@@
c Average structures and structures closest to average
call ave_coord(i)
write (ipdb,'(a,i5)') "REMARK CLUSTER",i
call center
call ave_coord(i)
write (ipdb,'(a,i5)') "REMARK CLUSTER",i
call center
+ nss=0
call pdbout(totfree_gr(i)/beta_h(ib),rmsave(i),titel)
write (ipdb,'("TER")')
if (print_fittest.and.(nsaxs.gt.0 .or. nhpb.gt.0
call pdbout(totfree_gr(i)/beta_h(ib),rmsave(i),titel)
write (ipdb,'("TER")')
if (print_fittest.and.(nsaxs.gt.0 .or. nhpb.gt.0
@@
-248,13
+256,14
@@
c Average structures and structures closest to average
else
call closest_coord(i)
endif
else
call closest_coord(i)
endif
+ if (refstr) then
c write (iout,*) "Calling rmsnat"
c write (iout,*) "Calling rmsnat"
- rms_closest(i) = rmsnat(i)
-
- write (iout,*) "Cluster",i
- call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
+ rms_closest(i) = rmsnat(i)
+c write (iout,*) "Cluster",i
+ call TMscore_sub(rmsd,gdt_ts_closest(i),gdt_ha_closest(i),
& tmscore_closest(i),cfname,.true.)
& tmscore_closest(i),cfname,.true.)
-c write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+c write (iout,*) "WRTCLUST: nsaxs",nsaxs," i",i
+ endif
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
call e_saxs(Esaxs_constr)
Cnorm=0.0d0
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
call e_saxs(Esaxs_constr)
Cnorm=0.0d0
@@
-529,6
+538,7
@@
c------------------------------------------------------------------------------
include 'COMMON.CLUSTER'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.CLUSTER'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
+ include 'COMMON.SBRIDGE'
include 'COMMON.VAR'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
include 'COMMON.VAR'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
@@
-569,6
+579,11
@@
c & " Edihcnstr",edihcnstr
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
+ nss=nss_all(jconmin)
+ do k=1,nss
+ ihpb(k)=ihpb_all(k,jconmin)
+ jhpb(k)=jhpb_all(k,jconmin)
+ enddo
return
end
c------------------------------------------------------------------------------
return
end
c------------------------------------------------------------------------------
@@
-582,6
+597,7
@@
c------------------------------------------------------------------------------
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.VAR'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.VAR'
+ include 'COMMON.SBRIDGE'
logical non_conv
double precision przes(3),obrot(3,3)
integer i,ii,j,k,icon,jcon,jconmin,igr,ipermmin
logical non_conv
double precision przes(3),obrot(3,3)
integer i,ii,j,k,icon,jcon,jconmin,igr,ipermmin
@@
-590,6
+606,8
@@
c------------------------------------------------------------------------------
double precision rmscalc
rmsmin=1.0d10
jconmin=nconf(igr,1)
double precision rmscalc
rmsmin=1.0d10
jconmin=nconf(igr,1)
+c write (iout,*) "CLOSEST_COORD: Average coords"
+c call cartprint
DO K=1,LICZ(IGR)
jcon=nconf(igr,k)
do i=1,2*nres
DO K=1,LICZ(IGR)
jcon=nconf(igr,k)
do i=1,2*nres
@@
-607,12
+625,21
@@
c write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin
endif
ENDDO ! K
c write (iout,*) "rmsmin",rmsmin," rms",rms
endif
ENDDO ! K
c write (iout,*) "rmsmin",rmsmin," rms",rms
-c call flush(iout)
+ call flush(iout)
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)
enddo
enddo
+ nss=nss_all(jconmin)
+c write (iout,*) "jconmin",jconmin," nss",nss
+ call flush(iout)
+ do k=1,nss
+ ihpb(k)=ihpb_all(k,jconmin)
+ jhpb(k)=jhpb_all(k,jconmin)
+c write (iout,*) "k",k," ihpb",ihpb(k)," jhpb",jhpb(k)
+ enddo
+ call flush(iout)
return
end
c------------------------------------------------------------------------------
return
end
c------------------------------------------------------------------------------