update surface.f & volume.f to use unionball for more cases

comecattin · May 18, 2024 · 3072c66 · 3072c66
1 parent d6aed01
commit 3072c66
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/source/surface.f b/source/surface.f
@@ -69,7 +69,8 @@ subroutine surface (rad,weight,probe,surf,asurf)
       symmtyp = 'NONE'
       call chksymm (symmtyp)
       dowiggle = .false.
-      if (n.le.200 .and. symmtyp.ne.'NONE')  dowiggle = .true.
+      if (n.gt.2 .and. symmtyp.eq.'LINEAR')  dowiggle = .true.
+      if (n.gt.3 .and. symmtyp.eq.'PLANAR')  dowiggle = .true.
 c
 c     use Richmond method for small symmetric structures
 c
@@ -212,7 +213,8 @@ subroutine surface1 (rad,weight,probe,surf,asurf,dsurf)
       symmtyp = 'NONE'
       call chksymm (symmtyp)
       dowiggle = .false.
-      if (n.le.200 .and. symmtyp.ne.'NONE')  dowiggle = .true.
+      if (n.gt.2 .and. symmtyp.eq.'LINEAR')  dowiggle = .true.
+      if (n.gt.3 .and. symmtyp.eq.'PLANAR')  dowiggle = .true.
 c
 c     use Richmond method for small symmetric structures
 c

diff --git a/source/volume.f b/source/volume.f
@@ -76,7 +76,8 @@ subroutine volume (rad,weight,probe,surf,vol,asurf,avol)
       symmtyp = 'NONE'
       call chksymm (symmtyp)
       dowiggle = .false.
-      if (n.le.200 .and. symmtyp.ne.'NONE')  dowiggle = .true.
+      if (n.gt.2 .and. symmtyp.eq.'LINEAR')  dowiggle = .true.
+      if (n.gt.3 .and. symmtyp.eq.'PLANAR')  dowiggle = .true.
 c
 c     use Connolly method for small symmetric structures
 c
@@ -241,7 +242,8 @@ subroutine volume1 (rad,weight,probe,surf,vol,asurf,avol,
       symmtyp = 'NONE'
       call chksymm (symmtyp)
       dowiggle = .false.
-      if (n.le.200 .and. symmtyp.ne.'NONE')  dowiggle = .true.
+      if (n.gt.2 .and. symmtyp.eq.'LINEAR')  dowiggle = .true.
+      if (n.gt.3 .and. symmtyp.eq.'PLANAR')  dowiggle = .true.
 c
 c     use arc-based methods for small symmetric structures
 c