X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fcluster%2Fwham%2Fsrc%2Fwrtclust.f;h=8303f0c0b6c073bf8a8368382fd0adda488bf067;hb=6304fe426dd266ba99503f2cc4a5b9d396511b2f;hp=97592b7e90818db208c66691654850253efecdf8;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/cluster/wham/src/wrtclust.f b/source/cluster/wham/src/wrtclust.f index 97592b7..8303f0c 100644 --- 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 - 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 @@ -97,7 +97,7 @@ c write (iout,*) "ecut",ecut 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 @@ -192,7 +192,7 @@ 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 - call flush(iout) +c call flush(iout) do j=1,nres tempfac(1,j)=5.0d0 tempfac(2,j)=5.0d0 @@ -435,7 +435,7 @@ c write (iout,*) "jcon",jcon," rms",rms," rmsmin",rmsmin 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)