MO surface display is improved

[molby/Molby.git] / MolLib / Ruby_bind / ruby_bind.c

diff --git a/MolLib/Ruby_bind/ruby_bind.c b/MolLib/Ruby_bind/ruby_bind.c
index 7658636..26a3ea6 100644 (file)
--- a/MolLib/Ruby_bind/ruby_bind.c
+++ b/MolLib/Ruby_bind/ruby_bind.c
@@ -10530,6 +10530,7 @@ s_Molecule_ShowSurface(VALUE self)
  *    :npoints : the approximate number of grid points
  *    :expand  : the scale factor to expand/shrink the display box size for each atom,
  *    :thres   : the threshold for the isovalue surface
+ *    :showbox : 0 (hide) or 1 (show) the boundary box
  *  If the molecule does not contain MO information, raises exception.
  */
 static VALUE
@@ -10538,6 +10539,7 @@ s_Molecule_CreateSurface(int argc, VALUE *argv, VALUE self)
     Molecule *mol;
        Vector o, dx, dy, dz;
        Int nmo, nx, ny, nz, i;
+    Int showbox = 0;
        Int need_recalc = 0;
        VALUE nval, hval, aval;
        Int npoints;
@@ -10575,6 +10577,11 @@ s_Molecule_CreateSurface(int argc, VALUE *argv, VALUE self)
        } else if (mol->mcube != NULL) {
                thres = mol->mcube->thres;
        } else thres = 0.05;
+    if (hval != Qnil && (aval = rb_hash_aref(hval, ID2SYM(rb_intern("showbox")))) != Qnil) {
+        showbox = (NUM2INT(rb_Integer(aval)) != 0);
+    } else if (mol->mcube != NULL) {
+        showbox = mol->mcube->showbox;
+    } else showbox = 0;
        if (mol->mcube == NULL || npoints != mol->mcube->nx * mol->mcube->ny * mol->mcube->nz) {
                if (MoleculeGetDefaultMOGrid(mol, npoints, &o, &dx, &dy, &dz, &nx, &ny, &nz) != 0)
                        rb_raise(rb_eMolbyError, "Cannot get default grid size (internal error?)");
@@ -10604,6 +10611,7 @@ s_Molecule_CreateSurface(int argc, VALUE *argv, VALUE self)
                need_recalc = 1;
        mol->mcube->thres = thres;
        mol->mcube->expand = expand;
+    mol->mcube->showbox = showbox;
        if (nmo < 0) {
                if (mol->mcube->idn < 0)
                        return self;  /*  Only set attributes for now  */