fix writing of induced dipole files during optimization

source/mdsave.f

@@ -219,7 +219,7 @@ subroutine mdsave (istep,dt,epot,eksum)
   240    format (' Velocity File',15x,a)
       end if
 c
-c     save the force vector components for the current step,
+c     save the force vector components for the current step;
 c     only correct for single time step Cartesian integrators
 c
       if (frcsave .and. integrate.ne.'RIGIDBODY'

source/optsave.f

@@ -176,6 +176,16 @@ subroutine optsave (ncycle,f,xx)
                call version (frcfile,'new')
                open (unit=ifrc,file=frcfile,status='new')
             end if
+         else
+            frcfile = filename(1:leng)
+            call suffix (frcfile,'frc','old')
+            inquire (file=frcfile,exist=exist)
+            if (exist) then
+               open (unit=ifrc,file=frcfile,status='old')
+               rewind (unit=ifrc)
+            else
+               open (unit=ifrc,file=frcfile,status='new')
+            end if
          end if
          write (ifrc,10)  n,title(1:ltitle)
    10    format (i6,2x,a)
@@ -207,6 +217,16 @@ subroutine optsave (ncycle,f,xx)
                call version (indfile,'new')
                open (unit=iind,file=indfile,status='new')
             end if
+         else
+            indfile = filename(1:leng)
+            call suffix (indfile,'uind','old')
+            inquire (file=indfile,exist=exist)
+            if (exist) then
+               open (unit=iind,file=indfile,status='old')
+               rewind (unit=iind)
+            else
+               open (unit=iind,file=indfile,status='new')
+            end if
          end if
          write (iind,40)  n,title(1:ltitle)
    40    format (i6,2x,a)

source/richmond.f

@@ -523,6 +523,7 @@ subroutine richmond (n,x,y,z,rad,weight,probe,total,area)
          if (moved) then
             write (iout,140)  ir
   140       format (/,' RICHMOND  --  Connectivity Error at Atom',i6)
+            call fatal
          else
             moved = .true.
             xr = xr + rmove
@@ -545,6 +546,7 @@ subroutine richmond (n,x,y,z,rad,weight,probe,total,area)
             if (moved) then
                write (iout,170)  ir
   170          format (/,' RICHMOND  --  Negative Area at Atom',i6)
+               call fatal
             else
                moved = .true.
                xr = xr + rmove
@@ -1205,6 +1207,7 @@ subroutine richmond1 (n,x,y,z,rad,weight,probe,
          if (moved) then
             write (iout,140)  ir
   140       format (/,' RICHMOND1  --  Connectivity Error at Atom',i6)
+            call fatal
          else
             moved = .true.
             xr = xr + rmove
@@ -1227,6 +1230,7 @@ subroutine richmond1 (n,x,y,z,rad,weight,probe,
             if (moved) then
                write (iout,170)  ir
   170          format (/,' RICHMOND1  --  Negative Area at Atom',i6)
+               call fatal
             else
                moved = .true.
                xr = xr + rmove

source/testsurf.f

@@ -24,13 +24,14 @@ program testsurf
       use iounit
       use kvdws
       use nonpol
+      use ptable
       use vdwpot
       implicit none
       integer i,icrd
       integer nsize,nfudge
       integer freeunit
       real*8 surf,vol
-      real*8 probe
+      real*8 probe,rmax
       real*8 reentrant
       real*8 wall,cpu
       real*8, allocatable :: rsolv(:)
@@ -80,6 +81,14 @@ program testsurf
    50    continue
       end if
 c
+c     print out the total number of atoms
+c
+      write (iout,60)
+   60 format (/,' Alternative Surface Area & Volume Methods')
+      write (iout,70)  n,probe
+   70 format (/,' Number of Atoms :',12x,i8,
+     &        /,' Probe Size :',11x,f14.4)
+c
 c     perform dynamic allocation of some local arrays
 c
       nfudge = 10
@@ -91,6 +100,22 @@ program testsurf
       allocate (dsurf(3,nsize))
       allocate (dvol(3,nsize))
 c
+c     if all radii are zero then switch to generic vdw radii
+c
+      rmax = 0.0d0
+      do i = 1, n
+         rmax = rad(i)
+         if (rmax .gt. 0.0d0)  goto 99
+      end do
+   99 continue
+      if (rmax .eq. 0.0d0) then
+         write (iout,98)
+   98    format (/,' Atomic Radii not Set, Using Generic VDW Values')
+         do i = 1, n
+            rad(i) = vdwrad(atomic(i))
+         end do
+      end if
+c
 c     set radii to use for surface area and volume calculation
 c
       do i = 1, n
@@ -114,14 +139,6 @@ program testsurf
          dsurf(3,i) = 0.0d0
       end do
 c
-c     print out the total number of atoms
-c
-      write (iout,60)
-   60 format (/,' Alternative Surface Area & Volume Methods')
-      write (iout,70)  n,probe
-   70 format (/,' Number of Atoms :',12x,i8,
-     &        /,' Probe Size :',11x,f14.4)
-c
 c     compute accessible surface area via Richmond method
 c
       surf = 0.0d0