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)')
& "REMAR AVERAGE CONFORMATIONS AT TEMPERATURE",temper
else
call closest_coord(i)
endif
+ if (refstr) then
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.)
-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
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
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)