update

[unres.git] / source / wham / src-M / geomout.F

diff --git a/source/wham/src-M/geomout.F b/source/wham/src-M/geomout.F
index 941810f..097040f 100644 (file)
--- a/source/wham/src-M/geomout.F
+++ b/source/wham/src-M/geomout.F
@@ -22,7 +22,7 @@
       ires=0
       do i=nnt,nct
         iti=itype(i)
-        if (iti.eq.21) then
+        if (iti.eq.ntyp1) then
           ichain=ichain+1
           ires=0
           write (ipdb,'(a)') 'TER'
@@ -41,12 +41,12 @@
       enddo
       write (ipdb,'(a)') 'TER'
       do i=nnt,nct-1
-        if (itype(i).eq.21) cycle
-        if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+        if (itype(i).eq.ntyp1) cycle
+        if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1)
-        else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1),ica(i)+1
-        else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
           write (ipdb,30) ica(i),ica(i)+1
         endif
       enddo
@@ -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
+        if (dyn_ss) then
+         write (iunit,30) ica(idssb(i))+1,ica(jdssb(i))+1
+        else
+         write (ipdb,30) ica(ihpb(i)-nres)+1,ica(jhpb(i)-nres)+1
+        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