jfjoch_broker: Set Unit Cell vectors

broker/OpenAPIConvert.cpp

@@ -1026,6 +1026,19 @@ org::openapitools::server::model::Scan_result Convert(const ScanResult& input) {
         v.emplace_back(std::move(tmp));
     }
     ret.setImages(v);
+    if (input.rotation_lattice) {
+        ret.setRotationCrystalLattice(input.rotation_lattice->GetVector());
+        org::openapitools::server::model::Unit_cell uc;
+        auto i_uc = input.rotation_lattice->GetUnitCell();
+
+        uc.setA(i_uc.a);
+        uc.setB(i_uc.b);
+        uc.setC(i_uc.c);
+        uc.setAlpha(i_uc.alpha);
+        uc.setBeta(i_uc.beta);
+        uc.setGamma(i_uc.gamma);
+        ret.setRotationUnitCell(uc);
+    }
     return ret;
 }
 

broker/gen/model/Scan_result.cpp

@@ -23,8 +23,8 @@ Scan_result::Scan_result()
 {
     m_File_prefix = "";
     m_File_prefixIsSet = false;
-    m_Unit_cellIsSet = false;
-    m_Crystal_latticeIsSet = false;
+    m_Rotation_unit_cellIsSet = false;
+    m_Rotation_crystal_latticeIsSet = false;
     
 }
 
@@ -48,10 +48,10 @@ bool Scan_result::validate(std::stringstream& msg, const std::string& pathPrefix
     const std::string _pathPrefix = pathPrefix.empty() ? "Scan_result" : pathPrefix;
 
                  
-    if (crystalLatticeIsSet())
+    if (rotationCrystalLatticeIsSet())
     {
-        const std::vector<float>& value = m_Crystal_lattice;
-        const std::string currentValuePath = _pathPrefix + ".crystalLattice";
+        const std::vector<float>& value = m_Rotation_crystal_lattice;
+        const std::string currentValuePath = _pathPrefix + ".rotationCrystalLattice";
                 
         
         if (value.size() < 9)
@@ -112,10 +112,10 @@ bool Scan_result::operator==(const Scan_result& rhs) const
     ((!filePrefixIsSet() && !rhs.filePrefixIsSet()) || (filePrefixIsSet() && rhs.filePrefixIsSet() && getFilePrefix() == rhs.getFilePrefix())) &&
     
     
-    ((!unitCellIsSet() && !rhs.unitCellIsSet()) || (unitCellIsSet() && rhs.unitCellIsSet() && getUnitCell() == rhs.getUnitCell())) &&
+    ((!rotationUnitCellIsSet() && !rhs.rotationUnitCellIsSet()) || (rotationUnitCellIsSet() && rhs.rotationUnitCellIsSet() && getRotationUnitCell() == rhs.getRotationUnitCell())) &&
     
     
-    ((!crystalLatticeIsSet() && !rhs.crystalLatticeIsSet()) || (crystalLatticeIsSet() && rhs.crystalLatticeIsSet() && getCrystalLattice() == rhs.getCrystalLattice())) &&
+    ((!rotationCrystalLatticeIsSet() && !rhs.rotationCrystalLatticeIsSet()) || (rotationCrystalLatticeIsSet() && rhs.rotationCrystalLatticeIsSet() && getRotationCrystalLattice() == rhs.getRotationCrystalLattice())) &&
     
     (getImages() == rhs.getImages())
     
@@ -133,10 +133,10 @@ void to_json(nlohmann::json& j, const Scan_result& o)
     j = nlohmann::json::object();
     if(o.filePrefixIsSet())
         j["file_prefix"] = o.m_File_prefix;
-    if(o.unitCellIsSet())
-        j["unit_cell"] = o.m_Unit_cell;
-    if(o.crystalLatticeIsSet() || !o.m_Crystal_lattice.empty())
-        j["crystal_lattice"] = o.m_Crystal_lattice;
+    if(o.rotationUnitCellIsSet())
+        j["rotation_unit_cell"] = o.m_Rotation_unit_cell;
+    if(o.rotationCrystalLatticeIsSet() || !o.m_Rotation_crystal_lattice.empty())
+        j["rotation_crystal_lattice"] = o.m_Rotation_crystal_lattice;
     j["images"] = o.m_Images;
     
 }
@@ -148,15 +148,15 @@ void from_json(const nlohmann::json& j, Scan_result& o)
         j.at("file_prefix").get_to(o.m_File_prefix);
         o.m_File_prefixIsSet = true;
     } 
-    if(j.find("unit_cell") != j.end())
+    if(j.find("rotation_unit_cell") != j.end())
     {
-        j.at("unit_cell").get_to(o.m_Unit_cell);
-        o.m_Unit_cellIsSet = true;
+        j.at("rotation_unit_cell").get_to(o.m_Rotation_unit_cell);
+        o.m_Rotation_unit_cellIsSet = true;
     } 
-    if(j.find("crystal_lattice") != j.end())
+    if(j.find("rotation_crystal_lattice") != j.end())
     {
-        j.at("crystal_lattice").get_to(o.m_Crystal_lattice);
-        o.m_Crystal_latticeIsSet = true;
+        j.at("rotation_crystal_lattice").get_to(o.m_Rotation_crystal_lattice);
+        o.m_Rotation_crystal_latticeIsSet = true;
     } 
     j.at("images").get_to(o.m_Images);
     
@@ -179,39 +179,39 @@ void Scan_result::unsetFile_prefix()
 {
     m_File_prefixIsSet = false;
 }
-org::openapitools::server::model::Unit_cell Scan_result::getUnitCell() const
+org::openapitools::server::model::Unit_cell Scan_result::getRotationUnitCell() const
 {
-    return m_Unit_cell;
+    return m_Rotation_unit_cell;
 }
-void Scan_result::setUnitCell(org::openapitools::server::model::Unit_cell const& value)
+void Scan_result::setRotationUnitCell(org::openapitools::server::model::Unit_cell const& value)
 {
-    m_Unit_cell = value;
-    m_Unit_cellIsSet = true;
+    m_Rotation_unit_cell = value;
+    m_Rotation_unit_cellIsSet = true;
 }
-bool Scan_result::unitCellIsSet() const
+bool Scan_result::rotationUnitCellIsSet() const
 {
-    return m_Unit_cellIsSet;
+    return m_Rotation_unit_cellIsSet;
 }
-void Scan_result::unsetUnit_cell()
+void Scan_result::unsetRotation_unit_cell()
 {
-    m_Unit_cellIsSet = false;
+    m_Rotation_unit_cellIsSet = false;
 }
-std::vector<float> Scan_result::getCrystalLattice() const
+std::vector<float> Scan_result::getRotationCrystalLattice() const
 {
-    return m_Crystal_lattice;
+    return m_Rotation_crystal_lattice;
 }
-void Scan_result::setCrystalLattice(std::vector<float> const value)
+void Scan_result::setRotationCrystalLattice(std::vector<float> const value)
 {
-    m_Crystal_lattice = value;
-    m_Crystal_latticeIsSet = true;
+    m_Rotation_crystal_lattice = value;
+    m_Rotation_crystal_latticeIsSet = true;
 }
-bool Scan_result::crystalLatticeIsSet() const
+bool Scan_result::rotationCrystalLatticeIsSet() const
 {
-    return m_Crystal_latticeIsSet;
+    return m_Rotation_crystal_latticeIsSet;
 }
-void Scan_result::unsetCrystal_lattice()
+void Scan_result::unsetRotation_crystal_lattice()
 {
-    m_Crystal_latticeIsSet = false;
+    m_Rotation_crystal_latticeIsSet = false;
 }
 std::vector<org::openapitools::server::model::Scan_result_images_inner> Scan_result::getImages() const
 {

broker/gen/model/Scan_result.h

@@ -71,17 +71,17 @@ public:
     /// <summary>
     /// 
     /// </summary>
-    org::openapitools::server::model::Unit_cell getUnitCell() const;
-    void setUnitCell(org::openapitools::server::model::Unit_cell const& value);
-    bool unitCellIsSet() const;
-    void unsetUnit_cell();
+    org::openapitools::server::model::Unit_cell getRotationUnitCell() const;
+    void setRotationUnitCell(org::openapitools::server::model::Unit_cell const& value);
+    bool rotationUnitCellIsSet() const;
+    void unsetRotation_unit_cell();
     /// <summary>
     /// Real-space crystal lattice 3D vectors in Angstrom. Order is 1st vector (x,y,z), 2nd vector (x,y,z) and 3rd vector (x,y,z) 
     /// </summary>
-    std::vector<float> getCrystalLattice() const;
-    void setCrystalLattice(std::vector<float> const value);
-    bool crystalLatticeIsSet() const;
-    void unsetCrystal_lattice();
+    std::vector<float> getRotationCrystalLattice() const;
+    void setRotationCrystalLattice(std::vector<float> const value);
+    bool rotationCrystalLatticeIsSet() const;
+    void unsetRotation_crystal_lattice();
     /// <summary>
     /// 
     /// </summary>
@@ -93,10 +93,10 @@ public:
 protected:
     std::string m_File_prefix;
     bool m_File_prefixIsSet;
-    org::openapitools::server::model::Unit_cell m_Unit_cell;
-    bool m_Unit_cellIsSet;
-    std::vector<float> m_Crystal_lattice;
-    bool m_Crystal_latticeIsSet;
+    org::openapitools::server::model::Unit_cell m_Rotation_unit_cell;
+    bool m_Rotation_unit_cellIsSet;
+    std::vector<float> m_Rotation_crystal_lattice;
+    bool m_Rotation_crystal_latticeIsSet;
     std::vector<org::openapitools::server::model::Scan_result_images_inner> m_Images;
 
     

broker/jfjoch_api.yaml

@@ -1375,9 +1375,9 @@ components:
       properties:
         file_prefix:
           type: string
-        unit_cell:
+        rotation_unit_cell:
           $ref: '#/components/schemas/unit_cell'
-        crystal_lattice:
+        rotation_crystal_lattice:
           $ref: '#/components/schemas/crystal_lattice'
         images:
           type: array

common/ScanResult.h

@@ -10,6 +10,7 @@
 #include <optional>
 #include <string>
 
+#include "CrystalLattice.h"
 #include "UnitCell.h"
 
 struct ScanResultElem {
@@ -40,6 +41,8 @@ struct ScanResultElem {
 struct ScanResult {
     std::string file_prefix;
     std::vector<ScanResultElem> images;
+
+    std::optional<CrystalLattice> rotation_lattice;
 };
 
 #endif //JFJOCH_SCANRESULT_H

docs/python_client/docs/ScanResult.md

@@ -7,8 +7,8 @@ Results of a scan
 Name | Type | Description | Notes
 ------------ | ------------- | ------------- | -------------
 **file_prefix** | **str** |  | [optional] 
-**unit_cell** | [**UnitCell**](UnitCell.md) |  | [optional] 
-**crystal_lattice** | **List[float]** | Real-space crystal lattice 3D vectors in Angstrom. Order is 1st vector (x,y,z), 2nd vector (x,y,z) and 3rd vector (x,y,z)  | [optional] 
+**rotation_unit_cell** | [**UnitCell**](UnitCell.md) |  | [optional] 
+**rotation_crystal_lattice** | **List[float]** | Real-space crystal lattice 3D vectors in Angstrom. Order is 1st vector (x,y,z), 2nd vector (x,y,z) and 3rd vector (x,y,z)  | [optional] 
 **images** | [**List[ScanResultImagesInner]**](ScanResultImagesInner.md) |  | 
 
 ## Example

frontend/src/openapi/models/scan_result.ts

@@ -11,8 +11,8 @@ import type { unit_cell } from './unit_cell';
  */
 export type scan_result = {
     file_prefix?: string;
-    unit_cell?: unit_cell;
-    crystal_lattice?: crystal_lattice;
+    rotation_unit_cell?: unit_cell;
+    rotation_crystal_lattice?: crystal_lattice;
     images: Array<{
         efficiency: number;
         /**

receiver/JFJochReceiver.cpp

@@ -154,6 +154,17 @@ void JFJochReceiver::SendEndMessage() {
 
     message.az_int_result["dataset"] = plots.GetAzIntProfile();
 
+    const auto rotation_indexer_ret = indexer.Finalize(true);
+    if (rotation_indexer_ret.has_value()) {
+        message.rotation_lattice = rotation_indexer_ret->lattice;
+        message.rotation_lattice_type = LatticeMessage{
+            .centering = rotation_indexer_ret->search_result.centering,
+            .niggli_class = rotation_indexer_ret->search_result.niggli_class,
+            .crystal_system = rotation_indexer_ret->search_result.system
+        };
+        rotation_indexing_lattice = rotation_indexer_ret->lattice;
+    }
+
     for (int i = 0; i < adu_histogram_module.size(); i++)
         message.adu_histogram["module" + std::to_string(i)] = adu_histogram_module[i]->GetHistogram();
 
@@ -180,6 +191,7 @@ JFJochReceiverOutput JFJochReceiver::GetFinalStatistics() const {
     ret.status = GetStatus();
     ret.writer_err = writer_error;
     ret.scan_result = scan_result.GetResult();
+    ret.scan_result.rotation_lattice = rotation_indexing_lattice;
     return ret;
 }
 

receiver/JFJochReceiver.h

@@ -86,6 +86,7 @@ protected:
     std::mutex max_delay_mutex;
 
     IndexAndRefine indexer;
+    std::optional<CrystalLattice> rotation_indexing_lattice;
 
     std::string writer_error;