From f42cc16315fc990e57fb60bb47ed7c4a06e1a95c Mon Sep 17 00:00:00 2001
From: Daniel Weindl <dweindl@users.noreply.github.com>
Date: Sat, 23 Nov 2024 17:36:21 +0100
Subject: [PATCH] Add function for writing ExpData to HDF5 (#2588)

So far, there was only a H5File-based version, which is inconvenient to use from Python.

This allows passing a file name instead.
---
 include/amici/hdf5.h | 16 ++++++++++++++--
 src/hdf5.cpp         |  9 +++++++++
 2 files changed, 23 insertions(+), 2 deletions(-)

diff --git a/include/amici/hdf5.h b/include/amici/hdf5.h
index 32cd4c925a..731c4ddecc 100644
--- a/include/amici/hdf5.h
+++ b/include/amici/hdf5.h
@@ -164,8 +164,8 @@ std::unique_ptr<ExpData> readSimulationExpData(
 /**
  * @brief Write AMICI experimental data to HDF5 file.
  * @param edata The experimental data which is to be written
- * @param file Name of HDF5 file
- * @param hdf5Location Path inside the HDF5 file to object having ExpData
+ * @param file HDF5 file
+ * @param hdf5Location Path inside the HDF5 file
  */
 
 void writeSimulationExpData(
@@ -173,6 +173,18 @@ void writeSimulationExpData(
     std::string const& hdf5Location
 );
 
+/**
+ * @brief Write AMICI experimental data to HDF5 file.
+ * @param edata The experimental data which is to be written
+ * @param file Name of HDF5 file
+ * @param hdf5Location Path inside the HDF5 file
+ */
+void writeSimulationExpData(
+    ExpData const& edata, std::string const& hdf5Filename,
+    std::string const& hdf5Location
+    );
+
+
 /**
  * @brief Check whether an attribute with the given name exists
  * on the given dataset.
diff --git a/src/hdf5.cpp b/src/hdf5.cpp
index f9914452eb..a22ec65a2b 100644
--- a/src/hdf5.cpp
+++ b/src/hdf5.cpp
@@ -1388,5 +1388,14 @@ std::vector<double> getDoubleDataset3D(
     return result;
 }
 
+void writeSimulationExpData(
+    ExpData const& edata, std::string const& hdf5Filename,
+    std::string const& hdf5Location
+) {
+    auto file = createOrOpenForWriting(hdf5Filename);
+
+    writeSimulationExpData(edata, file, hdf5Location);
+}
+
 } // namespace hdf5
 } // namespace amici