Commit Adam 6/29/2014

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

diff --git a/source/wham/src-M-NEWCORR/geomout.F b/source/wham/src-M-NEWCORR/geomout.F
index 0f729e4..28e1fa7 100644 (file)
--- a/source/wham/src-M-NEWCORR/geomout.F
+++ b/source/wham/src-M-NEWCORR/geomout.F
@@ -156,9 +156,9 @@ c---------------------------------------------------------------------------
       include 'COMMON.SBRIDGE'
       print '(a,i5)',intname,igeom
 #if defined(AIX) || defined(PGI)
-      open (igeom,file=intname,position='append')
+c      open (igeom,file=intname,position='append')
 #else
-      open (igeom,file=intname,access='append')
+c      open (igeom,file=intname,access='append')
 #endif
       iii=igeom
       igeom=iout
@@ -175,9 +175,37 @@ c     if (nvar.gt.nphi+ntheta) then
         write (igeom,200) (rad2deg*alph(i),i=2,nres-1)
         write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
 c     endif
-      close(igeom)
+c      close(igeom)
   180 format (I5,F12.3,I2,9(1X,2I3))
   190 format (3X,11(1X,2I3))
   200 format (8F10.4)
       return
       end
+c----------------------------------------------------------------
+      subroutine cartout(i)
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'DIMENSIONS.ZSCOPT'
+      include 'COMMON.CHAIN'
+      include 'COMMON.INTERACT'
+      include 'COMMON.NAMES'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.HEADER'
+      include 'COMMON.SBRIDGE'
+      double precision time
+#if defined(AIX) || defined(PGI)
+c      open(igeom,file=cartname,position="append")
+#else
+c      open(igeom,file=cartname,access="append")
+#endif
+      write (igeom,'("Conformation",i10)') i
+      write (igeom,'(i4,$)')
+     &   nss,(ihpb(j),jhpb(j),j=1,nss)
+      write(igeom,*) 
+      write (igeom,'(8f10.5)')
+     & ((c(k,j),k=1,3),j=1,nres),
+     & ((c(k,j+nres),k=1,3),j=nnt,nct)
+c      close(igeom)
+      return
+      end
+