multichain geomout corrected

diff --git a/source/cluster/wham/src-M/geomout.F b/source/cluster/wham/src-M/geomout.F
index 4ef656f..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
@@ -27,11 +28,11 @@
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
-        write (ipdb,10) iatom,restyp(iti),chainid(ichain),
+        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),
+          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

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index ec3ae46..80d904d 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -10,7 +10,9 @@
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
       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 (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
 cmodel      write (iunit,'(a5,i6)') 'MODEL',1
@@ -106,11 +108,11 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
         iatom=iatom+1
         ica(i)=iatom
         if (iti.ne.ntyp1) then
-        write (iunit,10) iatom,restyp(iti),chainid(ichain),
+        write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
      &     ires,(c(j,i),j=1,3),vtot(i)
         if (iti.ne.10) then
           iatom=iatom+1
-          write (iunit,20) iatom,restyp(iti),chainid(ichain),
+        write (iunit,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
      &      ires,(c(j,nres+i),j=1,3),
      &      vtot(i+nres)
         endif

diff --git a/source/xdrfpdb/src-M/geomout.F b/source/xdrfpdb/src-M/geomout.F
index e356fd2..4b871b8 100644 (file)
--- a/source/xdrfpdb/src-M/geomout.F
+++ b/source/xdrfpdb/src-M/geomout.F
@@ -10,7 +10,8 @@
 c      include 'COMMON.DISTFIT'
 c      include 'COMMON.MD'
       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 (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
 cmodel      write (iunit,'(a5,i6)') 'MODEL',1
@@ -102,12 +103,13 @@ c      endif
         ires=ires+1
         iatom=iatom+1
         ica(i)=iatom
-        write (iunit,10) iatom,restyp(iti),chainid(ichain),
+        write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)),
      &     ires,(c(j,i),j=1,3)!,vtot(i)
         if (iti.ne.10) then
           iatom=iatom+1
-          write (iunit,20) iatom,restyp(iti),chainid(ichain),
-     &     ires,(c(j,nres+i),j=1,3)!,
+          write (iunit,20) iatom,restyp(iti),
+     &     chainid(1+mod(ichain/2,26)),ires,(c(j,nres+i),j=1,3)
+!,
 !     &      vtot(i+nres)
         endif
         endif