From 15c959fd71b62293c21fd5476601633f9a4f4193 Mon Sep 17 00:00:00 2001
From: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Date: Mon, 8 May 2023 19:54:55 +0200
Subject: [PATCH] save fit parameter adds name to file as extra comment;
 possible solution for #59

---
 src/nmreval/fit/result.py     |  4 +++-
 src/nmreval/io/asciireader.py | 31 ++++++++++++++++++++-----------
 2 files changed, 23 insertions(+), 12 deletions(-)

diff --git a/src/nmreval/fit/result.py b/src/nmreval/fit/result.py
index 813a7bb..74c1c47 100644
--- a/src/nmreval/fit/result.py
+++ b/src/nmreval/fit/result.py
@@ -292,7 +292,7 @@ class FitResult(Points):
 
         with path.open(writemode) as f:
             if overwrite or not path.exists():
-                f.write('# label(1)\t')
+                f.write('# xvalue(1)\t')
                 for i, pname in enumerate(self.parameter.keys()):
                     raw_name = convert(pname, old='tex', new='str')
                     f.write(f'{raw_name}({2*i+2})\t{raw_name}_err({2*i+3})\t')
@@ -311,6 +311,8 @@ class FitResult(Points):
                 for k, v in self.fun_kwargs.items():
                     f.write(f"{convert(k, old='tex', new='str')}: {convert(str(v), old='tex', new='str')}\t")
             f.write('\n')
+            f.write(f'# line above from: {self.name} (model: {self.model_name})')
+            f.write('\n')
 
     def f_test(self, chi2: float, dof: float):
         if 'red. chi^2' not in self.statistics or dof == self.dof:
diff --git a/src/nmreval/io/asciireader.py b/src/nmreval/io/asciireader.py
index 58a5881..04fd19e 100644
--- a/src/nmreval/io/asciireader.py
+++ b/src/nmreval/io/asciireader.py
@@ -18,9 +18,11 @@ class AsciiReader:
     def __init__(self, fname):
         self.fname = None
         self.header = []
-        self.data = []
+        self.lines = []
+        self.num_data = []
         self.delays = None
         self.width = []
+        self.num_width = []
         self.line_comment = []
         self._last_read_pos = 0
 
@@ -40,15 +42,17 @@ class AsciiReader:
                     break
 
     def make_preview(self, num_lines: int):
-        if num_lines <= len(self.data):
-            return self.data[:num_lines], max(self.width[:num_lines])
+        if num_lines <= len(self.lines):
+            return self.lines[:num_lines], max(self.width[:num_lines])
 
         num_lines += len(self.header)
         with self.fname.open('r') as f:
-            for i, line in enumerate(islice(f, len(self.header)+len(self.data), num_lines)):
+            for i, line in enumerate(islice(f, len(self.header)+len(self.lines), num_lines)):
                 line = line.rstrip('\n\t\r, ')
 
-                line = re.split('[\s,;]', line)
+                is_empty = len(line) == 0
+
+                line = re.split(r'[\s,;]', line)
                 try:
                     comment_start = line.index('#')
                     self.line_comment.append(' '.join(line[comment_start:]))
@@ -56,10 +60,14 @@ class AsciiReader:
                 except ValueError:
                     self.line_comment.append('')
 
-                self.width.append(len(line))
-                self.data.append(line)
+                if not is_empty:
+                    self.width.append(len(line))
+                    self.lines.append(line)
+                    if not line[0].startswith('#'):
+                        self.num_data.append(line)
+                        self.num_width.append(len(line))
 
-        return self.data, max(self.width)
+        return self.lines, max(self.width)
 
     def look_for_delay(self, fname=None):
         if fname is None:
@@ -97,16 +105,17 @@ class AsciiReader:
             raise ValueError(f'x is {type(x)}  not int')
 
         if y is None:
-            y = list(range(1, max(self.width)))
+            y = list(range(1, max(self.num_width)))
 
         cols = x + y + yerr
         with self.fname.open('rb') as fh:
             tmp_ = re.sub(b'[;,]', b' ', fh.read())
         raw_data = np.genfromtxt(BytesIO(tmp_), usecols=cols, missing_values='--')
         del tmp_
+
         if raw_data.ndim == 1:
             # only one row or column
-            if len(self.data) == 1:
+            if len(self.num_data) == 1:
                 # one row
                 raw_data = raw_data.reshape(1, -1)
             else:
@@ -150,7 +159,7 @@ class AsciiReader:
             for j in range(1, num_y+1, stepsize):
                 if col_names is not None:
                     # predefined name
-                    kwargs['name'] = col_names[j-1]
+                    kwargs['name'] = col_names[j]
                 elif num_y > single_len:
                     # more than one axis, append column number
                     kwargs['name'] = filename + '_' + str(y[j-1])