Add routines

src/analyz/ana_chgdst.F

@@ -0,0 +1,39 @@
+      subroutine ana_chgdst(hist,xs,qs)
+c
+      implicit none
+c
+#include "ana_common.fh"
+c
+      real*8 hist(2,ldist),xs(msa,3),qs(msa)
+c
+      integer i,j
+      real*8 range,drange
+c
+      do 1 i=1,ldist
+      hist(1,i)=0.0d0
+      hist(2,i)=0.0d0
+    1 continue
+c
+      range=xsmax-xsmin
+      do 2 i=1,nsa
+      j=int((dble(ldist)*(xs(i,3)-xsmin))/range)+1
+      if(j.gt.0.and.j.le.ldist) then
+      if(qs(i).lt.0.0d0) then
+      hist(1,j)=hist(1,j)+qs(i)
+      else
+      hist(2,j)=hist(2,j)+qs(i)
+      endif
+      endif
+    2 continue
+c
+      drange=range/dble(ldist)
+      if(me.eq.0) then
+      write(lfnhis,1000) time,ldist
+ 1000 format(f12.6,i5)
+      write(lfnhis,1001) (xsmin+(dble(i)-0.5d0)*drange,
+     + hist(1,i),hist(2,i),hist(1,i)+hist(2,i),i=1,ldist)
+ 1001 format(4f12.6)
+      endif
+c
+      return
+      end

src/analyz/ana_rdtop.F

@@ -0,0 +1,81 @@
+      subroutine ana_rdtop(qs)
+c
+      implicit none
+c
+#include "mafdecls.fh"
+#include "global.fh"
+#include "msgids.fh"
+#include "ana_common.fh"
+c
+      real*8 qs(msa)
+c
+      character*1 cdummy
+      integer i,j,nat,naq,i_tmp,l_tmp
+      integer naw,nbw,nhw,ndw,now,ntw,nnw
+      integer nas
+c
+      if(me.eq.0) then
+c
+      open(unit=lfntop,file=filtop(1:index(filtop,' ')-1),
+     + form='formatted',status='old')
+c
+      read(lfntop,1000) cdummy
+      read(lfntop,1000) cdummy
+      read(lfntop,1000) cdummy
+      read(lfntop,1000) cdummy
+      read(lfntop,1000) cdummy
+ 1000 format(a1)
+      read(lfntop,1001) nat
+      read(lfntop,1001) naq
+ 1001 format(i5)
+      do 1 i=1,nat
+      read(lfntop,1000) cdummy
+    1 continue
+      do 2 i=1,nat
+      do 3 j=i,nat
+      read(lfntop,1000) cdummy
+      read(lfntop,1000) cdummy
+    3 continue
+    2 continue
+      if(.not.ma_push_get(mt_dbl,naq,'tmp',l_tmp,i_tmp))
+     + call errquit('Failed to allocate tmp',0)
+      do 4 i=1,naq
+      read(lfntop,1002) dbl_mb(i_tmp-1+i)
+ 1002 format(f12.6)
+    4 continue
+      read(lfntop,1003) naw,nbw,nhw,ndw,now,ntw,nnw
+ 1003 format(5i7,2i10)
+      read(lfntop,1003) nas
+      nat=naw+2*(nbw+nhw+ndw+now)
+      do 5 i=1,nat
+      read(lfntop,1000) cdummy
+    5 continue
+      if(ntw.gt.0) then
+      read(lfntop,1004) (j,i=1,ntw)
+      read(lfntop,1004) (j,i=1,ntw)
+ 1004 format(11i7)
+      endif
+      if(nnw.gt.0) then
+      read(lfntop,1004) (j,i=1,nnw)
+      read(lfntop,1004) (j,i=1,nnw)
+      endif
+      read(lfntop,1000) cdummy
+      do 6 i=1,nas
+      read(lfntop,1005) j
+ 1005 format(46x,i5)
+      qs(i)=dbl_mb(i_tmp-1+j)
+    6 continue
+      close(unit=lfntop)
+      if(.not.ma_pop_stack(l_tmp))
+     + call errquit('Failed to deallocate tmp',0)
+c
+      endif
+c
+c     broadcast charges
+c
+      if(np.gt.1) then
+      call ga_brdcst(mag_d01,qs,nsa*ma_sizeof(mt_dbl,1,mt_byte),0)
+      endif
+c
+      return
+      end