X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fgeomout.F;fp=source%2Fwham%2Fsrc-M%2Fgeomout.F;h=6747e76d24137e8b44b599a29687837c09b21706;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0f729e4d1d410cf1d2885b6dacf446db87b05e73;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/wham/src-M/geomout.F b/source/wham/src-M/geomout.F
index 0f729e4..6747e76 100644
--- a/source/wham/src-M/geomout.F
+++ b/source/wham/src-M/geomout.F
@@ -54,7 +54,11 @@
         write (ipdb,30) ica(nct),ica(nct)+1
       endif
       do i=1,nss
-        write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+C       if (dyn_ss) then
+C        write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1
+C       else
+C        write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+C       endif
       enddo
       write (ipdb,'(a6)') 'ENDMDL'
   10  FORMAT ('ATOM',I7,'  CA  ',A3,1X,A1,I4,4X,3F8.3,f15.3)
@@ -105,7 +109,18 @@ C format.
         write (imol2,'(i5,2i6,i2)') i-nnt+1,i-nnt+1,i-nnt+2,1
       enddo
       do i=1,nss
-        write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
+C        write (imol2,'(i5,2i6,i2)') nct-nnt+i,ihpb(i),jhpb(i),1
+         if (dyn_ss) then
+          write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)') 
+     &         'SSBOND',i,'CYS',ihpb(i)-1-nres,
+     &                    'CYS',jhpb(i)-1-nres
+C     &         'SSBOND',i,'CYS',idssb(i)-nnt+1,
+C     &                    'CYS',jdssb(i)-nnt+1
+         else
+          write(imol2,'(a6,i4,1x,a3,i7,4x,a3,i7)') 
+     &         'SSBOND',i,'CYS',ihpb(i)-nnt+1-nres,
+     &                    'CYS',jhpb(i)-nnt+1-nres
+         endif
       enddo
       write (imol2,'(a)') '\@<TRIPOS>SUBSTRUCTURE'
       do i=nnt,nct