Fixed symmetry operator table generator

CMakeLists.txt

@@ -25,7 +25,7 @@
 cmake_minimum_required(VERSION 3.16)
 
 # set the project name
-project(cifpp VERSION 2.0.0 LANGUAGES CXX)
+project(cifpp VERSION 2.0.1 LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 
@@ -98,7 +98,7 @@ else()
 	message("Not trying to recreate SymOpTable_data.hpp since CCP4 is not defined")
 endif()
 
-set(CMAKE_DEBUG_POSTFIX d)
+# set(CMAKE_DEBUG_POSTFIX d)
 
 if(MSVC)
     # make msvc standards compliant...

changelog

@@ -1,3 +1,6 @@
+Version 2.0.1
+- Fixed the generator for the symmetry operator table
+
 Version 2.0.0
 - New API interface for accessing query results
 - Removed bzip2 support

test/structure-test.cpp

@@ -50,6 +50,22 @@ cif::File operator""_cf(const char* text, size_t length)
 
 // --------------------------------------------------------------------
 
+std::filesystem::path gTestDir = std::filesystem::current_path();
+
+BOOST_AUTO_TEST_CASE(init)
+{
+	// not a test, just initialize test dir
+
+	if (boost::unit_test::framework::master_test_suite().argc == 2)
+		gTestDir = boost::unit_test::framework::master_test_suite().argv[1];
+
+	// initialize CCD location
+	if (std::filesystem::exists(gTestDir / ".."/"data"/"components.cif"))
+		cif::addFileResource("components.cif", gTestDir / ".."/"data"/"components.cif");
+}
+
+// --------------------------------------------------------------------
+
 BOOST_AUTO_TEST_CASE(create_nonpoly_1)
 {
     cif::VERBOSE = 1;

tools/symop-map-generator.cpp

@@ -181,6 +181,50 @@ class SymopParser
 	int m_trn[3][2] = {};
 };
 
+std::array<int,15> move_symop(std::array<int,15> symop, const std::array<int,15>& cenop)
+{
+	for (int i = 9; i < 15; i += 2)
+	{
+		if (cenop[i] == 0)
+			continue;
+		
+		assert(cenop[i + 1] != 0);
+
+		if (symop[i] == 0)
+		{
+			assert(symop[i + 1] == 0);
+			symop[i] = cenop[i];
+			symop[i + 1] = cenop[i + 1];
+			continue;
+		}
+
+		if (symop[i + 1] == cenop[i + 1])
+			symop[i] += cenop[i];
+		else
+		{
+			int d = symop[i + 1] * cenop[i + 1];
+			int n = symop[i] * cenop[i + 1] + symop[i + 1] * cenop[i];
+
+			symop[i] = n;
+			symop[i + 1] = d;
+		}
+
+		for (int j = 5; j > 1; --j)
+			if (symop[i] % j == 0 and symop[i + 1] % j == 0)
+			{
+				symop[i] /= j;
+				symop[i + 1] /= j;
+			}
+		
+		symop[i] = (symop[i] + symop[i + 1]) % symop[i + 1];
+
+		if (symop[i] == 0)
+			symop[i + 1] = 0;
+	}
+
+	return symop;
+}
+
 int main(int argc, char* const argv[])
 {
 	using namespace std::literals;
@@ -225,7 +269,6 @@ int main(int argc, char* const argv[])
 		if (not out.is_open())
 			throw std::runtime_error("Failed to open output file");
 
-
 		// --------------------------------------------------------------------
 
 		// store symop data here
@@ -311,8 +354,7 @@ int main(int argc, char* const argv[])
 						{
 							for (auto symop: symops)
 							{
-								for (size_t i = 9; i < 15; ++i)
-									symop[i] += cenop[i];
+								symop = move_symop(symop, cenop);
 
 								data.emplace_back(cur.nr, symopnr, symop);
 								++symopnr;