switch to using a specific freesasa version (#1619)

* switch to using a release version on linux (windows still needs to be looked at)

* finish that

* switch to a local copy of the test file

External/FreeSASA/CMakeLists.txt

@@ -22,13 +22,13 @@ if(needDownload)
       set(FREESASA_SRC_DIR "${CMAKE_CURRENT_SOURCE_DIR}/freesasa-windows")
       set(FREESASA_GETLINE "getline.c")
   else()
-    downloadAndCheckMD5("https://github.com/mittinatten/freesasa/archive/master.tar.gz"
+    downloadAndCheckMD5("https://github.com/mittinatten/freesasa/releases/download/2.0.1/freesasa-2.0.1.tar.gz"
           "${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz"
           "")
     execute_process(COMMAND ${CMAKE_COMMAND} -E tar zxf
       ${CMAKE_CURRENT_SOURCE_DIR}/master.tar.gz
       WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
-      set(FREESASA_SRC_DIR "${CMAKE_CURRENT_SOURCE_DIR}/freesasa-master")
+      set(FREESASA_SRC_DIR "${CMAKE_CURRENT_SOURCE_DIR}/freesasa-2.0.1")
       set(FREESASA_GETLINE "")
   endif()
 endif()

External/FreeSASA/Wrap/testFreeSASA.py

@@ -343,14 +343,14 @@ expected = [
 class TestCase(unittest.TestCase) :
     def test_basics(self):
         fname = os.path.join(os.environ["RDBASE"],
-                             "External", "FreeSASA", "freesasa-master", "tests", "data", "1d3z.pdb")
+                             "External", "FreeSASA", "test_data", "1d3z.pdb")
         mol = Chem.MolFromPDBFile(fname)
         radii = rdFreeSASA.classifyAtoms(mol)
         for atom in mol.GetAtoms():
             self.assertEqual( expected[atom.GetIdx()][3], radii[atom.GetIdx()] )
         leeRichards = 5004.79964427
         shrakerupley = 5000.340175
-        
+
         sasa = rdFreeSASA.CalcSASA(mol, radii=radii)
         self.assertTrue( (sasa-leeRichards) < 1e-5 )
 
@@ -360,12 +360,12 @@ class TestCase(unittest.TestCase) :
 
         apolar = rdFreeSASA.CalcSASA(mol, radii, query=rdFreeSASA.MakeFreeSasaAPolarAtomQuery(), opts=opts);
         polar = rdFreeSASA.CalcSASA(mol, radii, query=rdFreeSASA.MakeFreeSasaPolarAtomQuery(), opts=opts);
-        
+
         self.assertTrue( (polar + apolar - 5000.340175) < 1e-5 )
 
     def test_opts(self):
         fname = os.path.join(os.environ["RDBASE"],
-                             "External", "FreeSASA", "freesasa-master", "tests", "data", "1d3z.pdb")
+                             "External", "FreeSASA", "test_data", "1d3z.pdb")
         mol = Chem.MolFromPDBFile(fname)
         radii = rdFreeSASA.classifyAtoms(mol)
         for atom in mol.GetAtoms():

External/FreeSASA/testFreeSASA.cpp

@@ -351,8 +351,7 @@ void testPDB() {
                        << std::endl;
 
   std::string rdbase = getenv("RDBASE");
-  std::string fName = rdbase +=
-      "/External/FreeSASA/freesasa-master/tests/data/1d3z.pdb";
+  std::string fName = rdbase += "/External/FreeSASA/test_data/1d3z.pdb";
 
   ROMol *m;
   {