X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fgeomout.F;h=5a6130540ec7781afed8ec7b1fe76c6f15a46261;hb=4677231d37cbe20d360cd65e3942b48aa4b2fe26;hp=ce256df29988de07cc9e369ed77f6d9404dfba7f;hpb=09af813ae792d620dc59ba52f4418eb2d1ba8488;p=unres.git

diff --git a/source/cluster/wham/src-M/geomout.F b/source/cluster/wham/src-M/geomout.F
index ce256df..5a61305 100644
--- a/source/cluster/wham/src-M/geomout.F
+++ b/source/cluster/wham/src-M/geomout.F
@@ -28,11 +28,11 @@
         iatom=iatom+1
         ica(i)=iatom
         write (ipdb,10) iatom,restyp(iti),chainid(ichain),
-     &     ires,(c(j,i),j=1,3)
+     &     ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i)
         if (iti.ne.10) then
           iatom=iatom+1
           write (ipdb,20) iatom,restyp(iti),chainid(ichain),
-     &      ires,(c(j,nres+i),j=1,3)
+     &      ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
         endif
         endif
       enddo
@@ -54,8 +54,8 @@
         write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
       enddo
       write (ipdb,'(a6)') 'ENDMDL'
-  10  FORMAT ('ATOM',I7,'  CA  ',A3,1X,A1,I4,4X,3F8.3,f15.3)
-  20  FORMAT ('ATOM',I7,'  CB  ',A3,1X,A1,I4,4X,3F8.3,f15.3)
+  10  FORMAT ('ATOM',I7,'  CA  ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
+  20  FORMAT ('ATOM',I7,'  CB  ',A3,1X,A1,I4,4X,3F8.3,2f6.2)
   30  FORMAT ('CONECT',8I5)
       return
       end