From 3b78d31983a430eff1ef5d2b7c530e19eadc2194 Mon Sep 17 00:00:00 2001
From: Simon Sun <simonsun132@hotmail.com>
Date: Fri, 8 Apr 2022 08:23:04 +0800
Subject: [PATCH] Add exception PDBQT_PARSE_ERROR for python

---
 build/python/vina/autodock_vina.i | 29 +++++++++++++++++++++++++++--
 src/lib/parse_pdbqt.cpp           | 24 ++++++++++++------------
 2 files changed, 39 insertions(+), 14 deletions(-)

diff --git a/build/python/vina/autodock_vina.i b/build/python/vina/autodock_vina.i
index ffdb4a9..4bae16d 100644
--- a/build/python/vina/autodock_vina.i
+++ b/build/python/vina/autodock_vina.i
@@ -64,6 +64,7 @@
 #include "tree.h"
 #include "triangular_matrix_index.h"
 #include "utils.h"
+SWIGRUNTIME PyObject* pPDBQT_PARSE_ERROR;
 %}
 
 // Set and reset dlopenflags so that plugin loading works fine for "import _openbabel"
@@ -75,17 +76,41 @@ if sys.platform.find("linux") != -1:
     sys.setdlopenflags(dlflags | ctypes.RTLD_GLOBAL)
 %}
 %pythoncode %{
+PDBQT_PARSE_ERROR = _vina_wrapper.PDBQT_PARSE_ERROR
 if sys.platform.find("linux") != -1:
     sys.setdlopenflags(dlflags)
 %}
-
+%init %{
+    pPDBQT_PARSE_ERROR = PyErr_NewException("_vina_wrapper.PDBQT_PARSE_ERROR", NULL, NULL);
+    Py_INCREF(pPDBQT_PARSE_ERROR);
+    PyModule_AddObject(m, "PDBQT_PARSE_ERROR", pPDBQT_PARSE_ERROR);
+%}
 // Add standard C++ library
 %include "std_array.i"
 %include "std_list.i"
 %include "std_map.i"
 %include "std_vector.i"
 %include "std_string.i"
-
+%include "stl.i"
+%include "exception.i"
+%exception set_ligand_from_string{
+    try {
+        $action
+    }
+    catch (const pdbqt_parse_error & e) {
+        PyErr_SetString(pPDBQT_PARSE_ERROR, e.what());
+        SWIG_fail;
+    }
+}
+%exception set_ligand_from_file{
+    try {
+        $action
+    }
+    catch (const pdbqt_parse_error & e) {
+        PyErr_SetString(pPDBQT_PARSE_ERROR, e.what());
+        SWIG_fail;
+    }
+}
 // Help SWIG to understand some special types, like list of strings
 namespace std {
     %template(IntVector) vector<int>;
diff --git a/src/lib/parse_pdbqt.cpp b/src/lib/parse_pdbqt.cpp
index 73a3adb..8aacd03 100755
--- a/src/lib/parse_pdbqt.cpp
+++ b/src/lib/parse_pdbqt.cpp
@@ -625,13 +625,13 @@ model parse_ligand_pdbqt_from_file(const std::string& name, atom_type::t atype)
     non_rigid_parsed nrp;
     context c;
 
-    try {
+    // try {
         parse_pdbqt_ligand(make_path(name), nrp, c);
-    }
-    catch(pdbqt_parse_error& e) {
-        std::cerr << e.what();
-        exit(EXIT_FAILURE);
-    }
+    // }
+    // catch(pdbqt_parse_error& e) {
+    //     std::cerr << e.what();
+    //     exit(EXIT_FAILURE);
+    // }
 
     pdbqt_initializer tmp(atype);
     tmp.initialize_from_nrp(nrp, c, true);
@@ -643,14 +643,14 @@ model parse_ligand_pdbqt_from_string(const std::string& string_name, atom_type::
     non_rigid_parsed nrp;
     context c;
 
-    try {
+    // try {
         std::stringstream molstream(string_name);
         parse_pdbqt_ligand(molstream, nrp, c);
-    }
-    catch(pdbqt_parse_error& e) {
-        std::cerr << e.what() << '\n';
-        exit(EXIT_FAILURE);
-    }
+    // }
+    // catch(pdbqt_parse_error& e) {
+    //     std::cerr << e.what() << '\n';
+    //     exit(EXIT_FAILURE);
+    // }
 
     pdbqt_initializer tmp(atype);
     tmp.initialize_from_nrp(nrp, c, true);