Changeset a93896

Timestamp:

Aug 30, 2025, 2:41:40 PM (8 weeks ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

454d7a

Parents:

9928ece

git-author:

Frederik Heber <frederik.heber@…> (08/14/25 14:36:30)

git-committer:

Frederik Heber <frederik.heber@…> (08/30/25 14:41:40)

Message:

Ignores pyMoleCuilder import in python script.

• TEST: LoadSession now uses an AS alias for the import.
• TESTFIX: load session with complex waits does not look for the wait texts but rather for output from the actions in the script.

Files:

• src/Python/PythonScripting.cpp (modified) (4 diffs)
• src/Python/PythonScripting.hpp (modified) (1 diff)
• tests/regression/Options/Session/pre/complexwait.py (modified) (1 diff)
• tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) (1 diff)

src/Python/PythonScripting.cpp

@@ -37 +37 @@
 #include "PythonScripting.hpp"
 
+#include <string>
+
 //#include "CodePatterns/MemDebug.hpp"
 
@@ -58 +60 @@
   // move all lines with "import" to the beginning
   std::string current_line;
+  std::string moduleName;
   while(std::getline(input,current_line,'\n')){
-    if (current_line.find("import ") != std::string::npos)
-      buffer_import << current_line << std::endl;
-    else
+    if (current_line.find("import ") != std::string::npos) {
+      if (current_line.find(PYMOLECUILDER_MODULE_NAME) != std::string::npos) {
+          // ignore a PyMoleCuilder import, use the AS however.
+          const size_t lowerCaseAsPos = current_line.find("as");
+          const size_t upperCaseAsPos = current_line.find("AS");
+          size_t moduleNameStart = std::string::npos;
+                                if (lowerCaseAsPos != std::string::npos)
+                                        moduleNameStart = lowerCaseAsPos+2+1;
+                                if (upperCaseAsPos != std::string::npos)
+                                        moduleNameStart = upperCaseAsPos+2+1;
+                                if (moduleNameStart != std::string::npos) {
+                                        const size_t moduleNameEnd = current_line.find(" ", moduleNameStart);
+                                        moduleName = current_line.substr(
+                  moduleNameStart,
+                                                moduleNameEnd == std::string::npos ? moduleNameEnd : moduleNameEnd  - moduleNameStart
+                                        );
+                ELOG(2, "Ignoring found " << PYMOLECUILDER_MODULE_NAME << " import, but keeping AS name " << moduleName << ".");
+        } else {
+                ELOG(2, "Ignoring found " << PYMOLECUILDER_MODULE_NAME << " import.");
+        }
+      } else {
+        buffer_import << current_line << std::endl;
+      }
+    } else {
       buffer_else << current_line << std::endl;
+    }
   }
   std::string pythonscript_import( std::istreambuf_iterator<char>(buffer_import),
@@ -71 +96 @@
   try {
 #ifdef HAVE_PYTHON2
-    PyImport_AppendInittab( "pyMoleCuilder", &initpyMoleCuilder );
+    PyImport_AppendInittab( PYMOLECUILDER_MODULE_NAME.c_str(), &initpyMoleCuilder );
 #else
-    PyImport_AppendInittab( "pyMoleCuilder", &PyInit_pyMoleCuilder );
+    PyImport_AppendInittab( PYMOLECUILDER_MODULE_NAME.c_str(), &PyInit_pyMoleCuilder );
 #endif
 
@@ -89 +114 @@
 
     boost::python::object molecuilder_module( (boost::python::handle<>(PyImport_ImportModule("pyMoleCuilder"))) );
-    main_namespace["pyMoleCuilder"] = molecuilder_module;
+    main_namespace[PYMOLECUILDER_MODULE_NAME] = molecuilder_module;
+    if (moduleName.size() > 0)
+        main_namespace[moduleName] = molecuilder_module;
 
     std::string enveloped_script("print(\"BEGIN of "+python_scripttitle+":\")\n");

src/Python/PythonScripting.hpp

@@ -20 +20 @@
 bool executePythonScript(const std::string &python_string, const std::string &python_scripttitle);
 
+const std::string PYMOLECUILDER_MODULE_NAME = "pyMoleCuilder";
+
 #endif /* PYTHONSCRIPTING_HPP_ */

tests/regression/Options/Session/pre/complexwait.py

@@ -2 +2 @@
 from builtins import str
 
-import pyMoleCuilder
+import pyMoleCuilder as mol
 # ========================== Stored Session BEGIN ==========================
 i=1
 print("wait1 begin")
-pyMoleCuilder.wait()
+mol.wait()
 i=2
 print("wait1 end")
-pyMoleCuilder.CommandVerbose(str(i))
-pyMoleCuilder.ParserSetOutputFormats("mpqc tremolo")
+mol.CommandVerbose(str(i))
+mol.ParserSetOutputFormats("mpqc tremolo")
 print("wait2 begin")
-pyMoleCuilder.wait()
+mol.wait()
 i=i+1
 print("wait2 end")
-pyMoleCuilder.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
-pyMoleCuilder.WorldChangeBox("20,0,0,20,0,20")
-pyMoleCuilder.AtomAdd("1", "1,1,1")
-pyMoleCuilder.SelectionAtomById("0 0")
+mol.CommandSetRandomNumbersDistribution("uniform_int", "p=1;")
+mol.WorldChangeBox("20,0,0,20,0,20")
+mol.AtomAdd("1", "1,1,1")
+mol.SelectionAtomById("0 0")
 print("wait3 begin")
-pyMoleCuilder.wait()
+mol.wait()
 i=i+1
 print("wait3 end")
-pyMoleCuilder.GraphSubgraphDissection()
-pyMoleCuilder.SelectionMoleculeOfAtom()
-pyMoleCuilder.FillRegularGrid("3 3 3", "0.5,0.5,0.5", "1", "0", "0", "0", "0")
-pyMoleCuilder.CommandVersion()
+mol.GraphSubgraphDissection()
+mol.SelectionMoleculeOfAtom()
+mol.FillRegularGrid("3 3 3", "0.5,0.5,0.5", "1", "0", "0", "0", "0")
+mol.CommandVersion()
 print("wait4 begin")
-pyMoleCuilder.wait()
+mol.wait()
 i=i+1
 print("wait4 end")

tests/regression/Options/Session/testsuite-options-load-session-python.at

@@ -51 +51 @@
 file=complexwait.py
 AT_CHECK([../../molecuilder --load-session ${abs_top_srcdir}/tests/regression/Options/Session/pre/$file], 0, [stdout], [ignore])
+# NOTE: The output from the python script itself may or may not appear. The embedding has weird
+# effects, especially with the additional thread for the ActionQueue. Loading a python
+# script inside the GUI is a miracle to work already. I don't care for now whether the
+# script itself is also nicely executed.
 AT_CHECK([grep "Setting verbosity from 1 to 2." stdout], 0, [ignore], [ignore]) 
-AT_CHECK([grep "wait1" stdout], 0, [ignore], [ignore]) 
-AT_CHECK([grep "wait2" stdout], 0, [ignore], [ignore]) 
-AT_CHECK([grep "wait3" stdout], 0, [ignore], [ignore]) 
-AT_CHECK([grep "wait4" stdout], 0, [ignore], [ignore]) 
+AT_CHECK([grep "STATUS: Clearing the Adjacency" stdout], 0, [ignore], [ignore]) 
+AT_CHECK([grep "STATUS: Removing all present molecules." stdout], 0, [ignore], [ignore]) 
+AT_CHECK([grep "Calling Action fill-regular-grid" stdout], 0, [ignore], [ignore]) 
 
 AT_CLEANUP