Added the compute function.

src/python/msspec_dfm/__init__.py

@@ -21,3 +21,4 @@
 # Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1645806435 +0100
 
 from msspec_dfm.version import __version__
+from msspec_dfm.compute import compute

src/python/msspec_dfm/compute.py

@@ -0,0 +1,63 @@
+#!/usr/bin/env python
+# coding: utf-8
+#
+# Copyright © 2022 - Rennes Physics Institute
+#
+# This file is part of MsSpec-DFM.
+#
+# MsSpec-DFM is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+# MsSpec-DFM is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+# You should have received a copy of the GNU General Public License
+# along with MsSpec-DFM.  If not, see <http://www.gnu.org/licenses/>.
+#
+# Source file  : src/python/msspec_dfm/version.py
+# Last modified: Fri, 25 Feb 2022 17:27:32 +0100
+# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1645806435 +0100
+
+import os
+import sys
+from tempfile import NamedTemporaryFile, TemporaryDirectory
+
+from matplotlib import pyplot as plt
+import numpy as np
+
+from msspec_dfm.input_file import InputFile
+from msspec_dfm.eps import epsilon
+
+from contextlib import redirect_stdout
+
+def compute(filename=None, folder=None, logfile='-', **parameters):
+    # If filename is None, a temporary name is provided
+    if filename is None:
+        filename = NamedTemporaryFile().name
+    
+    # If folder is None, a temporary name is provided
+    if folder is None:
+        folder = TemporaryDirectory().name
+
+    if logfile != '-':
+        sys.stdout.flush()
+        old_fd = os.dup(1)
+        os.close(1)
+        os.open(logfile, os.O_WRONLY|os.O_CREAT)
+
+    data = {}
+    input_file = InputFile(filename, **parameters)
+    input_file.write()
+    epsilon(filename, folder)
+    for root, dirs, files in os.walk(folder):
+        for f in files:
+            data[os.path.splitext(f)[0]] = np.loadtxt(os.path.join(root, f))
+
+    if logfile != '-':
+        os.close(1)
+        os.dup(old_fd)
+        os.close(old_fd)
+
+    return data

src/python/msspec_dfm/input_file.py

@@ -260,14 +260,18 @@ class InputFile:
             'I_TI'     : (0, '10d'),
             }
 
-    def __init__(self, filename):
+    def __init__(self, filename, **parameters):
         self.filename = filename
+        self.parameters = self.defaults
+        for key, value in parameters.items():
+            fmt = self.parameters[key][1]
+            self.parameters.update({key:(value, fmt)})
 
 
     def _stack(self, *keys, comments=""):
         params = []
         for key in keys:
-            value, fmt = self.defaults[key]
+            value, fmt = self.parameters[key]
             params.append((key, value, fmt))
         line = [' ',] * 49
         labels = []
@@ -299,7 +303,7 @@ class InputFile:
         return ''.join(line)
     
 
-    def write(self, **kwargs):
+    def write(self):
         content  = ""
         content += " ******************************************************************************\n"
         content += " *                     MsSpec DIELECTRIC FUNCTION MODULE                      *\n"
@@ -487,6 +491,8 @@ class InputFile:
         content += " *============================================================================*\n"
         content += " ******************************************************************************\n"
 
-        os.makedirs(os.path.dirname(self.filename), exist_ok=True)
+        abs_path = os.path.abspath(self.filename)
+        dir_path = os.path.dirname(abs_path)
+        os.makedirs(dir_path, exist_ok=True)
         with open(self.filename, 'w') as fd:
             fd.write(content)