Bug#578435: Add non-linear peak fitting to xmgrace

[Nicholas Breen]

I've cleaned up the patch slightly - whitespace, one spelling error, and fixed
some keyboard shortcuts that weren't working properly.  It's working nicely,
I'll get an upload taken care of soon.


- Nicholas


Index: grace-5.1.22/src/nonlwin.c
===================================================================
--- grace-5.1.22.orig/src/nonlwin.c	2010-05-21 14:09:48.000000000 -0700
+++ grace-5.1.22/src/nonlwin.c	2010-05-21 14:14:12.000000000 -0700
@@ -101,6 +101,11 @@
 static void update_nonl_frame_cb(void *data);
 static void reset_nonl_frame_cb(void *data);
 
+static void nonl_Lorentzian_cb(void *data);
+static void nonl_doubleLorentzian_cb(void *data);
+static void nonl_Gaussian_cb(void *data);
+static void nonl_doubleGaussian_cb(void *data);
+
 static void do_nparm_toggle(int value, void *data);
 static void create_openfit_popup(void *data);
 static void create_savefit_popup(void *data);
@@ -145,6 +150,16 @@
         CreateMenuSeparator(menupane);
         CreateMenuButton(menupane, "Update", 'U', update_nonl_frame_cb, NULL);
 
+	menupane = CreateMenu(menubar, "Formula", 'a', FALSE);
+
+	CreateMenuButton(menupane, "Gaussian fit", 'G', nonl_Gaussian_cb, NULL);
+	CreateMenuButton(menupane, "Double Gaussian fit", 'D', nonl_doubleGaussian_cb, NULL);
+	CreateMenuSeparator(menupane);
+	CreateMenuButton(menupane, "Lorentzian fit", 'L', nonl_Lorentzian_cb, NULL);
+	CreateMenuButton(menupane, "Double Lorentzian fit", 'z', nonl_doubleLorentzian_cb, NULL);
+	CreateMenuSeparator(menupane);
+	CreateMenuButton(menupane, "Reset fit parameters", 'R', reset_nonl_frame_cb, NULL);
+
         menupane = CreateMenu(menubar, "Help", 'H', TRUE);
 
         CreateMenuHelpButton(menupane, "On fit", 'f',
@@ -712,3 +727,35 @@
     }
     return TRUE;
 }
+
+static void nonl_Lorentzian_cb(void *data)
+{
+    nonl_opts.title   = copy_string(nonl_opts.title, "Lorentzian fit");
+    nonl_opts.formula = copy_string(nonl_opts.formula, "y = (2*A1*A2/pi)/(4*(x-A0)^2 + A1^2)");
+    nonl_opts.parnum = 3;
+    update_nonl_frame();
+}
+
+static void nonl_doubleLorentzian_cb(void *data)
+{
+    nonl_opts.title   = copy_string(nonl_opts.title, "Double Lorentzian fit");
+    nonl_opts.formula = copy_string(nonl_opts.formula, "y = (2*A1*A2/pi)/(4*(x-A0)^2 + A1^2) + (2*A4*A5/pi)/(4*(x-A3)^2 + A4^2)");
+    nonl_opts.parnum = 6;
+    update_nonl_frame();
+}
+
+static void nonl_Gaussian_cb(void *data)
+{
+    nonl_opts.title   = copy_string(nonl_opts.title, "Gaussian fit");
+    nonl_opts.formula = copy_string(nonl_opts.formula, "y = ((A2*(sqrt(2*ln(2))))/(A1*(sqrt(2*pi))))*exp((-(x-A0)^2)*(2*ln(2))/(2*A1^2))");
+    nonl_opts.parnum = 3;
+    update_nonl_frame();
+}
+
+static void nonl_doubleGaussian_cb(void *data)
+{
+    nonl_opts.title   = copy_string(nonl_opts.title, "Double Gaussian fit");
+    nonl_opts.formula = copy_string(nonl_opts.formula, "y = ((A2*(sqrt(2*ln(2))))/(A1*(sqrt(2*pi))))*exp((-(x-A0)^2)*(2*ln(2))/(2*A1^2)) + ((A5*(sqrt(2*ln(2))))/(A4*(sqrt(2*pi))))*exp((-(x-A3)^2)*(2*ln(2))/(2*A4^2))");
+    nonl_opts.parnum = 6;
+    update_nonl_frame();
+}