feat: generate meta value

ComPlat · Aug 30, 2023 · a8aef77 · a8aef77
1 parent 3045269
commit a8aef77
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Showing 16 changed files with 79 additions and 6 deletions.
diff --git a/chem_spectra/lib/composer/base.py b/chem_spectra/lib/composer/base.py
@@ -293,7 +293,7 @@ def gen_simulation_info(self):
             return []
 
     def generate_auto_metadata(self):
-        content = []
+        content = self.__header_auto_metadata()
         if self.auto_metadata is None: return content
 
         for key, value in self.auto_metadata.items():

diff --git a/chem_spectra/lib/composer/ni.py b/chem_spectra/lib/composer/ni.py
@@ -26,8 +26,8 @@
 
 
 class NIComposer(BaseComposer):
-    def __init__(self, core):
-        super().__init__(core)
+    def __init__(self, core, auto_metadata=None):
+        super().__init__(core, auto_metadata)
         self.title = core.fname
         self.meta = self.__compose()
 
@@ -214,6 +214,9 @@ def __compose(self):
         meta.extend(self.gen_auto_peaktable())
         meta.extend(self.gen_ending())
 
+        meta.extend(self.generate_auto_metadata())
+        meta.extend(self.gen_ending())
+
         meta.extend(self.gen_ending())
         return meta
 

diff --git a/tests/fixtures/result/edit/edit_meta_13C-DEPT135 b/tests/fixtures/result/edit/edit_meta_13C-DEPT135
@@ -76,5 +76,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 4.538400222309662, 5694845.0
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/edit/edit_meta_1H b/tests/fixtures/result/edit/edit_meta_1H
@@ -83,5 +83,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 1.40743613258479, 9729036.0
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/edit/edit_meta_IR b/tests/fixtures/result/edit/edit_meta_IR
@@ -83,5 +83,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 392.3793345973413, 0.5906721942888722
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/im/im_meta_13C-DEPT135 b/tests/fixtures/result/im/im_meta_13C-DEPT135
@@ -53,3 +53,7 @@ $$ === CHEMSPECTRA PEAK TABLE EDIT ===
 4.538400222309662, 5694845.0
 25.094301409579884, 5687140.0
 127.3
+
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
diff --git a/tests/fixtures/result/im/im_meta_1H b/tests/fixtures/result/im/im_meta_1H
@@ -145,5 +145,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 7.0099466237990224, 1913776.0
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/im/im_meta_IR b/tests/fixtures/result/im/im_meta_IR
@@ -141,5 +141,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 745.0957757310398, 0.2787140606224312
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/meta_13C-CPD b/tests/fixtures/result/meta_13C-CPD
@@ -93,5 +93,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 117.05974904621954, 3088543.0
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/meta_13C-DEPT135 b/tests/fixtures/result/meta_13C-DEPT135
@@ -58,3 +58,6 @@ $$ === CHEMSPECTRA PEAK TABLE EDIT ===
 1.0537001328133897, 5016849.0
 89.16683096721874, 4
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
diff --git a/tests/fixtures/result/meta_1H b/tests/fixtures/result/meta_1H
@@ -138,5 +138,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 7.0099466237990224, 1913776.0
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/meta_IR b/tests/fixtures/result/meta_IR
@@ -141,5 +141,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 745.0957757310398, 0.2787140606224312
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/meta_SVS-790A_13C b/tests/fixtures/result/meta_SVS-790A_13C
@@ -191,5 +191,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 -3.570531620130702, 25781.920000000002
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/fixtures/result/ps/ps_meta_IR b/tests/fixtures/result/ps/ps_meta_IR
@@ -144,5 +144,9 @@ $$ === CHEMSPECTRA PEAK TABLE AUTO ===
 745.0957757310398, 0.2787140606224312
 ##END=
 
+
+$$ === CHEMSPECTRA AUTO METADATA ===
+##END=
+
 ##END=
 
diff --git a/tests/lib/composer/test_base_composer.py b/tests/lib/composer/test_base_composer.py
@@ -20,8 +20,8 @@ def test_base_composer_generate_auto_metadata_headers(jcamp_file_1h):
     composer = BaseComposer(core=base_converter)
     headers = composer._BaseComposer__header_auto_metadata()
     assert headers == [
-        '\n',
-        '$$ === CHEMSPECTRA AUTO METADATA ===\n',
+      '\n',
+      '$$ === CHEMSPECTRA AUTO METADATA ===\n',
     ]
 
 def test_base_composer_generate_auto_metadata(jcamp_file_1h):
@@ -30,5 +30,7 @@ def test_base_composer_generate_auto_metadata(jcamp_file_1h):
     composer = BaseComposer(core=base_converter, auto_metadata=metadata)
     auto_metadata = composer.generate_auto_metadata()
     assert auto_metadata == [
-        '##JUST A STRING=just a string value\n'
+      '\n',
+      '$$ === CHEMSPECTRA AUTO METADATA ===\n',
+      '##JUST A STRING=just a string value\n'
     ]
diff --git a/tests/lib/composer/test_ni_composer.py b/tests/lib/composer/test_ni_composer.py
@@ -20,6 +20,10 @@ def jcamp_file_1h_edit():
 def jcamp_file_ir():
     return source_ir
 
+@pytest.fixture
+def auto_metadata_dic():
+    return {"TEST_KEY": "just a string value"}
+
 def test_init_ni_composer_failed():
     with pytest.raises(Exception) as error:
         _ = NIComposer(None)
@@ -34,6 +38,23 @@ def test_init_ni_composer_success(jcamp_file_1h):
     assert ni_composer is not None
     assert ni_composer.core == ni_converter
 
+def test_init_ni_composer_success_with_auto_metadata(jcamp_file_1h, auto_metadata_dic):
+    base_converter = JcampBaseConverter(jcamp_file_1h)
+    ni_converter = JcampNIConverter(base=base_converter)
+    ni_composer = NIComposer(core=ni_converter, auto_metadata=auto_metadata_dic)
+
+    assert ni_composer is not None
+    assert ni_composer.auto_metadata == auto_metadata_dic
+
+def test_composer_auto_metadata(jcamp_file_1h, auto_metadata_dic):
+    base_converter = JcampBaseConverter(jcamp_file_1h)
+    ni_converter = JcampNIConverter(base=base_converter)
+    ni_composer = NIComposer(core=ni_converter, auto_metadata=auto_metadata_dic)
+
+    assert ni_composer is not None
+    assert '$$ === CHEMSPECTRA AUTO METADATA ===\n' in ni_composer.meta
+    assert '##TEST_KEY=just a string value\n' in ni_composer.meta
+
 def test_ni_composer_header(jcamp_file_1h):
     base_converter = JcampBaseConverter(jcamp_file_1h)
     ni_converter = JcampNIConverter(base=base_converter)