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unres src_MD max_template=25
[unres.git]
/
source
/
cluster
/
wham
/
src
/
wrtclust.f
diff --git
a/source/cluster/wham/src/wrtclust.f
b/source/cluster/wham/src/wrtclust.f
index
97592b7
..
ec43c77
100644
(file)
--- a/
source/cluster/wham/src/wrtclust.f
+++ b/
source/cluster/wham/src/wrtclust.f
@@
-28,7
+28,7
@@
c print *,"calling WRTCLUST",ncon
c write (iout,*) "ICUT",icut," PRINTPDB ",PRINTPDB(icut)
rewind 80
c print *,"calling WRTCLUST",ncon
c write (iout,*) "ICUT",icut," PRINTPDB ",PRINTPDB(icut)
rewind 80
- call flush(iout)
+c call flush(iout)
temper=1.0d0/(beta_h(ib)*1.987d-3)
if (temper.lt.100.0d0) then
write(ctemper,'(f3.0)') temper
temper=1.0d0/(beta_h(ib)*1.987d-3)
if (temper.lt.100.0d0) then
write(ctemper,'(f3.0)') temper
@@
-84,12
+84,16
@@
C 12/8/93 Estimation of "diameters" of the subsequent families.
ave_dim=0.0
amax_dim=0.0
c write (iout,*) "ecut",ecut
ave_dim=0.0
amax_dim=0.0
c write (iout,*) "ecut",ecut
+ emin=totfree(nconf(igr,1))
+c write (2,*) "emin",emin," ecut",ecut
do i=2,licz(igr)
ii=nconf(igr,i)
do i=2,licz(igr)
ii=nconf(igr,i)
+c write (2,*) " igr",igr," i",i," ii",ii," totfree",totfree(ii),
+c & " emin",emin," diff",totfree(ii)-emin," ecut",ecut
if (totfree(ii)-emin .gt. ecut) goto 10
do j=1,i-1
jj=nconf(igr,j)
if (totfree(ii)-emin .gt. ecut) goto 10
do j=1,i-1
jj=nconf(igr,j)
- if (jj.eq.1) exit
+c if (jj.eq.1) exit
if (ii.lt.jj) then
ind=ioffset(ncon,ii,jj)
else
if (ii.lt.jj) then
ind=ioffset(ncon,ii,jj)
else
@@
-97,7
+101,7
@@
c write (iout,*) "ecut",ecut
endif
c write (iout,*) " ncon",ncon,"i",i," j",j," ii",ii," jj",jj,
c & " ind",ind
endif
c write (iout,*) " ncon",ncon,"i",i," j",j," ii",ii," jj",jj,
c & " ind",ind
- call flush(iout)
+c call flush(iout)
curr_dist=dabs(diss(ind)+0.0d0)
c write(iout,'(i10,4i4,f12.4)') ind,ii,jj,list_conf(ii),
c & list_conf(jj),curr_dist
curr_dist=dabs(diss(ind)+0.0d0)
c write(iout,'(i10,4i4,f12.4)') ind,ii,jj,list_conf(ii),
c & list_conf(jj),curr_dist
@@
-112,9
+116,12
@@
c & list_conf(jj),curr_dist
& '; average distance in the family:',ave_dim
rmsave(igr)=0.0d0
qpart=0.0d0
& '; average distance in the family:',ave_dim
rmsave(igr)=0.0d0
qpart=0.0d0
+ emin=totfree(nconf(igr,1))
do i=1,licz(igr)
icon=nconf(igr,i)
do i=1,licz(igr)
icon=nconf(igr,i)
- boltz=dexp(-totfree(icon))
+ boltz=dexp(-totfree(icon)+emin)
+c write (2,*) "igr",igr," i",i," icon",icon," totfree",
+c & totfree(icon)," emin",emin," boltz",boltz," rms",rmstb(icon)
rmsave(igr)=rmsave(igr)+boltz*rmstb(icon)
qpart=qpart+boltz
enddo
rmsave(igr)=rmsave(igr)+boltz*rmstb(icon)
qpart=qpart+boltz
enddo
@@
-192,7
+199,7
@@
c write (iout,*) i,ncon_out,nconf(i,ncon_out),
c & totfree(nconf(i,ncon_out)),emin1,ecut
enddo
c write (iout,*) "ncon_out",ncon_out
c & totfree(nconf(i,ncon_out)),emin1,ecut
enddo
c write (iout,*) "ncon_out",ncon_out
- call flush(iout)
+c call flush(iout)
do j=1,nres
tempfac(1,j)=5.0d0
tempfac(2,j)=5.0d0
do j=1,nres
tempfac(1,j)=5.0d0
tempfac(2,j)=5.0d0
@@
-263,9
+270,9
@@
c create InsightII command file for their displaying in different colors
200 FORMAT (/'FAMILY ',I4,' WITH TOTAL FREE ENERGY',1pE15.5,
& ' CONTAINS ',I4,' CONFORMATION(S): ')
c 300 FORMAT ( 8(I4,F6.1))
200 FORMAT (/'FAMILY ',I4,' WITH TOTAL FREE ENERGY',1pE15.5,
& ' CONTAINS ',I4,' CONFORMATION(S): ')
c 300 FORMAT ( 8(I4,F6.1))
- 300 FORMAT (5(I4,1pe12.3))
+ 300 FORMAT (5(I6,1pe12.3))
400 FORMAT (//'ASSIGNMENT OF CONSECUTIVE CONFORMATIONS TO FAMILIES:')
400 FORMAT (//'ASSIGNMENT OF CONSECUTIVE CONFORMATIONS TO FAMILIES:')
- 500 FORMAT (8(2I4,2X))
+ 500 FORMAT (8(I6,I4,2X))
600 FORMAT ('REMARK FAMILY',I4,' CONFORMATION',I4,' ENERGY ',E15.6)
RETURN
END
600 FORMAT ('REMARK FAMILY',I4,' CONFORMATION',I4,' ENERGY ',E15.6)
RETURN
END
@@
-435,7
+442,7
@@
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
- call flush(iout)
+c call flush(iout)
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)
do i=1,2*nres
do j=1,3
c(j,i)=allcart(j,i,jconmin)