more changes

Signed-off-by: Conrad Hübler <[email protected]>

CMakeLists.txt

@@ -171,7 +171,7 @@ file(ARCHIVE_EXTRACT INPUT ${PROJECT_SOURCE_DIR}/external/eigen-3.4.0.zip DESTIN
 if(NOT EXISTS ${PROJECT_SOURCE_DIR}/external/ulysses.zip)
   file(DOWNLOAD https://gitlab.com/siriius/ulysses/-/archive/main/ulysses-main.zip  ${PROJECT_SOURCE_DIR}/external/ulysses.zip
          TIMEOUT 60  # seconds
-         EXPECTED_HASH SHA256=1b55f9368c95f5a6dc334b6a86ad5a7583a397c9c59b4abb04f73ca4535cc393)
+         EXPECTED_HASH SHA256=af676fd3f0b98528bd6f7d12064192af6e4190d6da9808bdad803f1201c9feb6)
 endif()
 
 file(ARCHIVE_EXTRACT INPUT ${PROJECT_SOURCE_DIR}/external/ulysses.zip DESTINATION ${PROJECT_SOURCE_DIR}/external)
@@ -204,18 +204,17 @@ set(curcuma_core_SRC
         src/capabilities/simplemd.cpp
         src/capabilities/hessian.cpp
         src/capabilities/qmdfffit.cpp
-        src/core/ulyssesinterface.cpp
+        src/core/qm_methods/eht.cpp
+        src/core/qm_methods/ulyssesinterface.cpp
         src/core/energycalculator.cpp
         src/core/molecule.cpp
         src/core/fileiterator.cpp
-        src/core/eigen_uff.cpp
-        src/core/qmdff.cpp
-        src/core/eht.cpp
+        #src/core/eigen_uff.cpp
+        #src/core/qmdff.cpp
         src/core/forcefieldthread.cpp
         src/core/forcefield.cpp
         src/core/forcefieldfunctions.h
         src/core/forcefieldgenerator.cpp
-        #src/core/forcefield_terms/qmdff_terms.h
         src/tools/formats.h
         src/tools/geometry.h
         src/tools/general.h
@@ -231,7 +230,7 @@ set(curcuma_core_SRC
 add_library(km ${km_SRC})
 
 set(ulysess_SRC
-    src/core/interface/ulysses.cpp
+    src/core/qm_methods/interface/ulysses.cpp
 )
 add_library(ulysses_lib ${ulysess_SRC})
 add_executable(ulysses_helper
@@ -301,7 +300,7 @@ if(USE_XTB)
     target_link_libraries(xtb_helper lib-xtb-shared pthread dl)
     endif()
     set(curcuma_xtb_SRC
-        src/core/xtbinterface.cpp
+        src/core/qm_methods/xtbinterface.cpp
     )
     add_library(curcuma_xtb  ${curcuma_xtb_SRC})
 
@@ -343,7 +342,7 @@ if(USE_TBLITE)
     target_link_libraries(tblite_helper PUBLIC tblite-lib gfortran pthread)
     endif()
     set(curcuma_tblite_SRC
-        src/core/tbliteinterface.cpp
+        src/core/qm_methods/tbliteinterface.cpp
     )
     add_library(curcuma_tblite  ${curcuma_tblite_SRC})
 
@@ -362,7 +361,7 @@ if(USE_D3)
     target_link_libraries(dftd3_helper PUBLIC s-dftd3 gfortran pthread) 
     endif()
     set(curcuma_D3_SRC
-           src/core/dftd3interface.cpp
+           src/core/qm_methods/dftd3interface.cpp
     )
     add_library(curcuma_D3  ${curcuma_D3_SRC})
     target_link_libraries(curcuma_D3 s-dftd3)
@@ -396,7 +395,7 @@ if(USE_D4)
     endif()
 
     set(curcuma_d4_SRC
-        src/core/dftd4interface.cpp
+        src/core/qm_methods/dftd4interface.cpp
     )
     add_library(curcuma_d4  ${curcuma_d4_SRC})
     if(DEFINED D4LIBS_DIR AND DEFINED D4INCLUDE_DIR)
@@ -452,13 +451,20 @@ target_sources(Continuous
   PRIVATE
     src/core/qmdff_par.h
 )
-add_test(NAME AAAbGal_mtemplate COMMAND AAAbGal mtemplate WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
-add_test(NAME AAAbGal_mhybrid COMMAND AAAbGal mhybrid WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
-add_test(NAME AAAbGal_template COMMAND AAAbGal template WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
-add_test(NAME AAAbGal_hybrid COMMAND AAAbGal hybrid WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
-add_test(NAME AAAbGal_incremental COMMAND AAAbGal incr WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+#add_test(NAME AAAbGal_mtemplate COMMAND AAAbGal mtemplate WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+#add_test(NAME AAAbGal_mhybrid COMMAND AAAbGal mhybrid WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+#add_test(NAME AAAbGal_template COMMAND AAAbGal template WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+add_test(NAME AAAbGal_subspace COMMAND AAAbGal subspace WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+#add_test(NAME AAAbGal_incremental COMMAND AAAbGal incr WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+
+#set_tests_properties(AAAbGal_incremental PROPERTIES TIMEOUT 300)
+
+add_test(NAME confscan_subspace COMMAND confscan_test subspace WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+add_test(NAME confscan_free COMMAND AAAbGal free WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+add_test(NAME confscan_dtemplate COMMAND AAAbGal dtemplate WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+add_test(NAME confscan_template COMMAND AAAbGal template WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
+add_test(NAME confscan_molalign COMMAND AAAbGal molalign WORKING_DIRECTORY ${PROJECT_BINARY_DIR}/test_cases)
 
-set_tests_properties(AAAbGal_incremental PROPERTIES TIMEOUT 300)
 
 
 install(TARGETS curcuma RUNTIME DESTINATION bin)

src/capabilities/confscan.cpp

@@ -229,6 +229,7 @@ void ConfScan::LoadControlJson()
     m_MaxHTopoDiff = Json2KeyWord<int>(m_defaults, "MaxHTopoDiff");
     m_threads = m_defaults["threads"].get<int>();
     m_RMSDmethod = Json2KeyWord<std::string>(m_defaults, "method");
+
     fmt::print(fg(fmt::color::green) | fmt::emphasis::bold, "\nPermutation of atomic indices performed according to {0} \n\n", m_RMSDmethod);
 
     if (m_RMSDmethod == "molalign") {
@@ -271,6 +272,20 @@ void ConfScan::LoadControlJson()
 
     if (m_useorders == -1)
         m_useorders = 10;
+
+    if (!m_silent) {
+        fmt::print(fg(fmt::color::cyan) | fmt::emphasis::bold, "\nCurrent Configuration:\n");
+        fmt::print("Threads: {}\n", m_threads);
+        fmt::print("Molalign Tolerance: {}\n", m_molaligntol);
+        fmt::print("Force Reorder: {}\n", m_force_reorder);
+        fmt::print("Silent: {}\n", m_silent);
+        fmt::print("Write: {}\n", m_write);
+        fmt::print("Update Rotation: {}\n", m_update_rotation);
+        fmt::print("Split: {}\n", m_split);
+        fmt::print("Damping: {}\n", m_damping);
+        fmt::print("Molalign Bin: {}\n", m_molalign);
+        fmt::print("Method: {}\n", m_method);
+    }
 }
 
 bool ConfScan::openFile()
@@ -451,9 +466,11 @@ bool ConfScan::LoadRestartInformation()
             } catch (json::type_error& e) {
             }
         }
-        for (const auto& vector : reorder_cached)
-            if (std::find(m_reorder_rules.begin(), m_reorder_rules.end(), vector) == m_reorder_rules.end())
-                m_reorder_rules.push_back(vector);
+        if (m_restart) {
+            for (const auto& vector : reorder_cached)
+                if (std::find(m_reorder_rules.begin(), m_reorder_rules.end(), vector) == m_reorder_rules.end())
+                    m_reorder_rules.push_back(vector);
+        }
     }
     m_useRestart = files.size() == 1 && error != int(files.size());
     std::cout << "Starting with " << m_reorder_rules.size() << " initial reorder rules." << std::endl;

src/capabilities/confscan.h

@@ -271,6 +271,12 @@ class ConfScan : public CurcumaMethod {
     ConfScanThread* addThread(const Molecule* reference, const json& config, bool reuse_only = false);
     ConfScanThreadNoReorder* addThreadNoreorder(const Molecule* reference, const json& config);
 
+    inline int AcceptedCount() const { return m_stored_structures.size(); }
+    inline int ReorderSuccessfull() const { return m_reorder_successfull_count; }
+    inline int ReorderCount() const { return m_reorder_count; }
+    inline int ReorderSkippedCount() const { return m_skipped_count; }
+    inline int ReuseCount() const { return m_reordered_reused; }
+
 private:
     void PrintSetUp(double dLE, double dLI, double dLH);
     void SetUp();

src/capabilities/curcumamethod.cpp

@@ -38,6 +38,10 @@ CurcumaMethod::CurcumaMethod(const json& defaults, const json& controller, bool
     , m_controller(controller)
     , m_silent(silent)
 {
+    if (controller.count("verbose") > 0) {
+        m_silent = false;
+        m_verbose = true;
+    }
     //m_curcuma_progress.open("curcuma_progress", std::ios::out);
 }
 

src/capabilities/curcumamethod.h

@@ -68,6 +68,7 @@ class CurcumaMethod {
     void AppendError(const std::string& error) { m_error_list.push_back(error); }
     //std::filebuf m_curcuma_progress;
     bool m_silent = true;
+    bool m_verbose = false;
 
 private:
     /* Lets have this for all modules */