Adam's wham update

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

diff --git a/source/wham/src-HCD/geomout.F b/source/wham/src-HCD/geomout.F
index 097040f..ed33cc7 100644 (file)
--- a/source/wham/src-HCD/geomout.F
+++ b/source/wham/src-HCD/geomout.F
@@ -9,7 +9,9 @@
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
       character*50 tytul
-      character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+      character*1 chainid(32) /'A','B','C','D','E','F','G','H','I','J',
+     & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z',
+     & '1','2','3','4','5','6'/
       dimension ica(maxres)
       write(ipdb,'("REMARK CONF",i8," TEMPERATURE",f7.1," RMS",0pf7.2)') 
      &  ii,temp,rmsdev
@@ -20,24 +22,28 @@
       iatom=0
       ichain=1
       ires=0
+      iti_prev=0
       do i=nnt,nct
         iti=itype(i)
         if (iti.eq.ntyp1) then
-          ichain=ichain+1
           ires=0
-          write (ipdb,'(a)') 'TER'
+          if (iti_prev.ne.ntyp1) then
+            write (ipdb,'(a)') 'TER'
+            ichain=ichain+1
+          endif
         else
         ires=ires+1
         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
         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
         endif
         endif
+        iti_prev=iti
       enddo
       write (ipdb,'(a)') 'TER'
       do i=nnt,nct-1
@@ -54,15 +60,11 @@
         write (ipdb,30) ica(nct),ica(nct)+1
       endif
       do i=1,nss
-        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
+        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