Start implementing JANPA integration with Psi4

[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 a37282f..9d7452e 100644 (file)
--- a/MolLib/Ruby_bind/ruby_bind.c
+++ b/MolLib/Ruby_bind/ruby_bind.c
@@ -388,6 +388,84 @@ s_Kernel_ExportToClipboard(VALUE self, VALUE sval)
 
 /*
  *  call-seq:
+ *     hartree_to_kcal(val)
+ *
+ *  Convert hartree to kcal/mol
+ */
+static VALUE
+s_Kernel_HartreeToKcal(VALUE self, VALUE fval)
+{
+    double d = NUM2DBL(rb_Float(fval));
+    return rb_float_new(d * 627.5094740630557);
+}
+
+/*
+ *  call-seq:
+ *     kcal_to_hartree(val)
+ *
+ *  Convert kcal/mol to hartree
+ */
+static VALUE
+s_Kernel_KcalToHartree(VALUE self, VALUE fval)
+{
+    double d = NUM2DBL(rb_Float(fval));
+    return rb_float_new(d / 627.5094740630557);
+}
+
+/*
+ *  call-seq:
+ *     hartree_to_kj(val)
+ *
+ *  Convert hartree to kJ/mol
+ */
+static VALUE
+s_Kernel_HartreeToKJ(VALUE self, VALUE fval)
+{
+    double d = NUM2DBL(rb_Float(fval));
+    return rb_float_new(d * 2625.4996394798253);
+}
+
+/*
+ *  call-seq:
+ *     kj_to_hartree(val)
+ *
+ *  Convert kJ/mol to hartree
+ */
+static VALUE
+s_Kernel_KJToHartree(VALUE self, VALUE fval)
+{
+    double d = NUM2DBL(rb_Float(fval));
+    return rb_float_new(d / 2625.4996394798253);
+}
+
+/*
+ *  call-seq:
+ *     bohr_to_angstrom(val)
+ *
+ *  Convert bohr to angstrom
+ */
+static VALUE
+s_Kernel_BohrToAngstrom(VALUE self, VALUE fval)
+{
+    double d = NUM2DBL(rb_Float(fval));
+    return rb_float_new(d * 0.529177210903);
+}
+
+/*
+ *  call-seq:
+ *     angstrom_to_bohr(val)
+ *
+ *  Convert angstrom to bohr
+ */
+static VALUE
+s_Kernel_AngstromToBohr(VALUE self, VALUE fval)
+{
+    double d = NUM2DBL(rb_Float(fval));
+    return rb_float_new(d / 0.529177210903);
+}
+
+/*
+ *  call-seq:
  *     stdout.write(str)
  *
  *  Put the message in the main text view in black color.
@@ -753,13 +831,13 @@ s_Kernel_RegisterMenu(int argc, VALUE *argv, VALUE self)
                sNonEmptySym = ID2SYM(rb_intern("non_empty"));
                sSelectionSym = ID2SYM(rb_intern("selection"));
                sMolProc = rb_eval_string("lambda { |m| m != nil }");
+        rb_define_variable("$is_a_molecule_proc", &sMolProc);
                sNonEmptyProc = rb_eval_string("lambda { |m| m.is_a?(Molecule) && m.natoms > 0 }");
+        rb_define_variable("$is_molecule_not_empty_proc", &sNonEmptyProc);
                sSelectionProc = rb_eval_string("lambda { |m| m.is_a?(Molecule) && m.selection.count > 0 }");
+        rb_define_variable("$has_molecule_selection_proc", &sSelectionProc);
                sTrueProc = rb_eval_string("lambda { |m| true }");
-               rb_global_variable(&sMolProc);
-               rb_global_variable(&sNonEmptyProc);
-               rb_global_variable(&sSelectionProc);
-               rb_global_variable(&sTrueProc);
+        rb_define_variable("$always_true_proc", &sTrueProc);
        }
        
        if (pval == Qnil) {
@@ -934,6 +1012,7 @@ s_Kernel_CallSubProcess(int argc, VALUE *argv, VALUE self)
     VALUE save_interruptFlag;
        int n, exitstatus, pid;
        char *sout, *serr;
+    const char *pnamestr;
        FILE *fpout, *fperr;
 
        rb_scan_args(argc, argv, "23", &cmd, &procname, &cproc, &stdout_val, &stderr_val);
@@ -978,7 +1057,10 @@ s_Kernel_CallSubProcess(int argc, VALUE *argv, VALUE self)
        }
     
     save_interruptFlag = s_SetInterruptFlag(self, Qnil);
-       n = MyAppCallback_callSubProcess(StringValuePtr(cmd), StringValuePtr(procname), (cproc == Qnil ? NULL : s_Kernel_CallSubProcess_Callback), (cproc == Qnil ? NULL : (void *)cproc), fpout, fperr, &exitstatus, &pid);
+    if (procname != Qnil)
+        pnamestr = StringValuePtr(procname);
+    else pnamestr = NULL;
+       n = MyAppCallback_callSubProcess(StringValuePtr(cmd), pnamestr, (cproc == Qnil ? NULL : s_Kernel_CallSubProcess_Callback), (cproc == Qnil ? NULL : (void *)cproc), fpout, fperr, &exitstatus, &pid);
     s_SetInterruptFlag(self, save_interruptFlag);
     
        if (fpout != NULL && fpout != (FILE *)1)
@@ -11935,6 +12017,12 @@ Init_Molby(void)
        rb_define_method(rb_mKernel, "play_sound", s_Kernel_PlaySound, -1);
        rb_define_method(rb_mKernel, "stop_sound", s_Kernel_StopSound, 0);
        rb_define_method(rb_mKernel, "export_to_clipboard", s_Kernel_ExportToClipboard, 1);
+    rb_define_method(rb_mKernel, "hartree_to_kcal", s_Kernel_HartreeToKcal, 1);
+    rb_define_method(rb_mKernel, "hartree_to_kj", s_Kernel_HartreeToKJ, 1);
+    rb_define_method(rb_mKernel, "kcal_to_hartree", s_Kernel_KcalToHartree, 1);
+    rb_define_method(rb_mKernel, "kj_to_hartree", s_Kernel_KJToHartree, 1);
+    rb_define_method(rb_mKernel, "bohr_to_angstrom", s_Kernel_BohrToAngstrom, 1);
+    rb_define_method(rb_mKernel, "angstrom_to_bohr", s_Kernel_AngstromToBohr, 1);
 
        /*  class IO  */
        rb_define_method(rb_cIO, "gets_any_eol", s_IO_gets_any_eol, 0);