multichain geomout corrected

[unres.git] / source / unres / src_MD-M / geomout.F

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 3ad3912..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
@@ -156,7 +158,7 @@ C format.
       include 'COMMON.IOUNITS'
       include 'COMMON.HEADER'
       include 'COMMON.SBRIDGE'
-      character*32 tytul,fd
+      character*50 tytul,fd
       character*3 zahl
       character*6 res_num,pom,ucase
 #ifdef AIX
@@ -514,6 +516,11 @@ C          print *,'A CHUJ',potEcomp(23)
            line2=' '
         endif
         if (print_compon) then
+#ifdef DEBUG
+          write (iout,*) "itime",itime," temperature",t_bath,
+     &     " potential energy",potE,potEcomp(0)
+          call enerprint(potEcomp)
+#endif
           if(itime.eq.0) then
            write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
      &                                                     ",100a12)"