From f85a4e80d0f1c89302b791586b35ea13029b9ee1 Mon Sep 17 00:00:00 2001
From: Julia Schumann <32182254+schumannj@users.noreply.github.com>
Date: Wed, 29 May 2024 08:29:53 +0000
Subject: [PATCH] add results section to nrvs schema

---
 .../schema_packages/mypackage.py              | 54 ++++++++++++++++---
 1 file changed, 48 insertions(+), 6 deletions(-)

diff --git a/src/nomad_unisyscat/schema_packages/mypackage.py b/src/nomad_unisyscat/schema_packages/mypackage.py
index fa3106d..76ea5fb 100644
--- a/src/nomad_unisyscat/schema_packages/mypackage.py
+++ b/src/nomad_unisyscat/schema_packages/mypackage.py
@@ -3,6 +3,8 @@
     TYPE_CHECKING,
 )
 
+import numpy as np
+
 if TYPE_CHECKING:
     from nomad.datamodel.datamodel import (
         EntryArchive,
@@ -11,14 +13,13 @@
         BoundLogger,
     )
 
+import plotly.express as px
 from nomad.config import config
-from nomad.datamodel.data import Schema, EntryData
+from nomad.datamodel.data import EntryData, Schema
 from nomad.datamodel.metainfo.annotations import ELNAnnotation, ELNComponentEnum
-from nomad.metainfo import Quantity, SchemaPackage
-from nomad.datamodel.metainfo.basesections import Measurement
-
-from nomad.datamodel.metainfo.plot import PlotSection, PlotlyFigure
-import plotly.express as px
+from nomad.datamodel.metainfo.basesections import Measurement, MeasurementResult
+from nomad.datamodel.metainfo.plot import PlotlyFigure, PlotSection
+from nomad.metainfo import Quantity, SchemaPackage, Section
 
 configuration = config.get_plugin_entry_point(
     'nomad_unisyscat.schema_packages:mypackage'
@@ -27,6 +28,34 @@
 m_package = SchemaPackage()
 
 
+class NRVSResult(MeasurementResult):
+    m_def = Section()
+
+    array_index = Quantity(
+        type=np.float64,
+        shape=['*'],
+        description=(
+            'A placeholder for the indices of vectorial quantities. '
+            'Used as x-axis for plots within quantities.'
+        ),
+        a_display={'visible': False},
+    )
+    intensity = Quantity(
+        type=np.float64,
+        shape=['*'],
+        unit='dimensionless',
+        description='The count at each wavenumber value, dimensionless',
+        a_plot={'x': 'array_index', 'y': 'intensity'},
+    )
+    wavenumber = Quantity(
+        type=np.float64,
+        shape=['*'],
+        unit='1/cm',
+        description='The wavenumber range of the sprectrum',
+        a_plot={'x': 'array_index', 'y': 'wavenumber'},
+    )
+
+
 class NRVSpectroscopy(Measurement, PlotSection, EntryData):
     measurement_data_file = Quantity(
         type=str,
@@ -54,9 +83,18 @@ class NRVSpectroscopy(Measurement, PlotSection, EntryData):
         a_eln=dict(
             component='StringEditQuantity',
             default='nuclear resonance vibrational spectroscopy',
+            props=dict(
+                suggestions=[
+                    'experimental nuclear resonance vibrational spectroscopy',
+                    'simulated nuclear resonance vibrational spectroscopy',
+                ]
+            ),
         ),
     )
 
+    results = Measurement.results.m_copy()
+    results.section_def = NRVSResult
+
     def normalize(self, archive, logger):
         super().normalize(archive, logger)
         if self.measurement_data_file is None:
@@ -74,7 +112,11 @@ def normalize(self, archive, logger):
                 col_names = ['wavenumber, cm-1', '57Fe PVDOS']
                 data = pd.read_csv(f.name, header=None, names=col_names)
 
+        self.results.wavenumber = data['wavenumber, cm-1']
+        self.results.intensity = data['57Fe PVDOS']
+
         self.figures = []
+
         fig = px.line(x=data['wavenumber, cm-1'], y=data['57Fe PVDOS'])
         fig.update_xaxes(title_text=col_names[0])
         fig.update_yaxes(title_text=col_names[1])