1 SUBROUTINE SRTCLUST(ICUT,NCON,IB)
2 implicit real*8 (a-h,o-z)
5 include 'COMMON.CLUSTER'
7 include 'COMMON.IOUNITS'
8 double precision prob(maxgr)
10 c Compute free energies of clusters
13 emin=totfree(nconf(igr,1))
17 totfree_gr(igr)=totfree_gr(igr)+dexp(-totfree(ii)+emin)
19 c write (iout,*) "igr",igr," totfree",emin,
20 c & " totfree_gr",totfree_gr(igr)
21 totfree_gr(igr)=emin-dlog(totfree_gr(igr))
22 c write (iout,*) igr," efree",totfree_gr(igr)/beta_h(ib)
25 C SORT CONFORMATIONS IN GROUPS ACC. TO ENERGY
57 NCONF(IGR,I)=NCONF(JGR,I)
71 82 IASS(NCONF(IGR,I))=IGR
75 iass_tot(i,icut)=iass(i)
76 c write (iout,*) icut,i,iass(i),iass_tot(i,icut)
81 c----------------------------------------------------------------------
82 SUBROUTINE WRITE_STATS(ICUT,NCON,IB)
83 implicit real*8 (a-h,o-z)
85 include 'sizesclu.dat'
86 include 'COMMON.CLUSTER'
88 include 'COMMON.IOUNITS'
89 double precision prob(maxgr)
91 & '("Free energies, probabilities and rmsds of clusters at",
92 & f6.1," K")') 1.0d0/(1.987d-3*beta_h(ib))
96 prob(i)=dexp(-(totfree_gr(i)-totfree_gr(1)))
97 sumprob=sumprob+prob(i)
100 prob(i)=prob(i)/sumprob
103 write(iout,'(/7x,4a20)') " RMSD","TMscore","GDT_TS","GDT_HA"
104 write(iout,'(a5,2x,a6,10a10)')"clust","efree","cl.ave.",
106 & "cl.ave.","ave.str","cl.ave","ave.str.","cl.ave","ave.str.",
109 sumprob=sumprob+prob(i)
110 write (iout,'(i3,2x,f8.1,2f10.3,6f10.4,2f10.4)')
111 & i,totfree_gr(i)/beta_h(ib),
112 & rmsave(i),rms_closest(i),tmscore_ave(i),tmscore_closest(i),
113 & gdt_ts_ave(i),gdt_ts_closest(i),gdt_ha_ave(i),
114 & gdt_ha_closest(i),prob(i),sumprob