X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Freadrtns_CSA.F;h=4fbc0f121ae9ddd2625a465a0f9e359b9ca8a3cd;hb=e21f01074d00b176ae74cde1acff1e1295c0a3a5;hp=eeaf74c547e1a97a0ab796e0371c252d014a334e;hpb=b8621d392bf3be03d180598e133125736674d0e4;p=unres.git diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F index eeaf74c..4fbc0f1 100644 --- a/source/unres/src-HCD-5D/readrtns_CSA.F +++ b/source/unres/src-HCD-5D/readrtns_CSA.F @@ -741,7 +741,7 @@ C integer ilen external ilen integer iperm,tperm - integer i,j,ii,k,l,itrial,itmp,i1,i2,it1,it2,nres_temp + integer i,j,ii,k,l,itrial,itmp,i1,i2,it1,it2,nres_temp,itemp double precision sumv C C Read PDB structure if applicable @@ -1184,8 +1184,7 @@ c write (iout,*) "After read_dist_constr nhpb",nhpb 335 continue unres_pdb=.false. nres_temp=nres -c call readpdb - call readpdb_template(nmodel_start+1) + call readpdb close(ipdbin) if (nres.ge.nres_temp) then nmodel_start=nmodel_start+1 @@ -1196,11 +1195,22 @@ c call readpdb enddo enddo else - if (me.eq.king .or. .not. out1file) +c itemp=nres +c nres=nres_temp +c call gen_rand_conf(itemp,*115) +c nmodel_start=nmodel_start+1 +c do i=1,2*nres +c do j=1,3 +c chomo(j,i,nmodel_start)=c(j,i) +c enddo +c enddo +c goto 116 + 115 if (me.eq.king .or. .not. out1file) & write (iout,'(a,2i5,1x,a)') & "Different number of residues",nres_temp,nres, & " model skipped." endif + 116 continue nres=nres_temp enddo 332 continue