multichain geomout corrected

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

diff --git a/source/cluster/wham/src-M/geomout.F b/source/cluster/wham/src-M/geomout.F
index ce256df..457b3cf 100644 (file)
--- a/source/cluster/wham/src-M/geomout.F
+++ b/source/cluster/wham/src-M/geomout.F
@@ -10,7 +10,8 @@
       include 'COMMON.SBRIDGE'
       include 'COMMON.TEMPFAC'
       character*50 tytul
-      character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
+      character*1 chainid(26) /'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'/
       dimension ica(maxres)
       write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20),
      &  ' ENERGY ',etot,' RMS ',rmsd
@@ -19,7 +20,7 @@
       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'
@@ -27,23 +28,23 @@
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
-        write (ipdb,10) iatom,restyp(iti),chainid(ichain),
-     &     ires,(c(j,i),j=1,3)
+        write (ipdb,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
+     &     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)
+          write (ipdb,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
+     &      ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i)
         endif
         endif
       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
@@ -54,8 +55,8 @@
         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