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a75018fe38
* disable builds of the StructChecker code by default * operator"" _smarts() doesn't need to catch sanitization errors * remove unused function * turn back on some tests that shouldn't have been disabled * Remove unused code from SMARTS parser and simplify a bit SmilesParseOps::AddFragToMol is now used only from the SMARTS parser, so we can simplify the API * Removes obsolete special case code for SMARTS This was relevant when organic atoms in SMARTS queries were stored as two-part queries. * improve SMARTS testing make sure we can generate SMARTS from all the examples and then parse that again. * Fixes #2814 * Fixes #2815 * some additional smarts tests to improve coverage * test copy ctor and getPos * remove obsolete test_list files * include tests for the morgan invariant generators * more cleanups and coverage improvements * remove files that were mistakenly added
65 lines
1.9 KiB
C++
65 lines
1.9 KiB
C++
//
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// Copyright (C) 2005-2019 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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//
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#include <RDGeneral/test.h>
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#include "FreeChemicalFeature.h"
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#include <Geometry/point.h>
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#include <iostream>
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/utils.h>
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using namespace ChemicalFeatures;
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void test1() {
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std::cout << "-----------------------------------------" << std::endl;
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std::cout << "Test1" << std::endl;
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FreeChemicalFeature f1("foo", "bar", RDGeom::Point3D(1, 1, 1));
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TEST_ASSERT(f1.getId() == -1);
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TEST_ASSERT(f1.getFamily() == "foo");
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TEST_ASSERT(f1.getType() == "bar");
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TEST_ASSERT(RDKit::feq(f1.getPos().x, 1.0));
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TEST_ASSERT(RDKit::feq(f1.getPos().y, 1.0));
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TEST_ASSERT(RDKit::feq(f1.getPos().z, 1.0));
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FreeChemicalFeature f2("foo", "bar", RDGeom::Point3D(1, 1, 1), 123);
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TEST_ASSERT(f2.getId() == 123);
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TEST_ASSERT(f2.getFamily() == "foo");
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TEST_ASSERT(f2.getType() == "bar");
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TEST_ASSERT(RDKit::feq(f2.getPos().x, 1.0));
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TEST_ASSERT(RDKit::feq(f2.getPos().y, 1.0));
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TEST_ASSERT(RDKit::feq(f2.getPos().z, 1.0));
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FreeChemicalFeature f3;
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f3.initFromString(f2.toString());
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TEST_ASSERT(f3.getId() == 123);
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TEST_ASSERT(f3.getFamily() == "foo");
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TEST_ASSERT(f3.getType() == "bar");
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TEST_ASSERT(RDKit::feq(f3.getPos().x, 1.0));
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TEST_ASSERT(RDKit::feq(f3.getPos().y, 1.0));
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TEST_ASSERT(RDKit::feq(f3.getPos().z, 1.0));
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FreeChemicalFeature f4(f2);
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TEST_ASSERT(f4.getId() == 123);
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TEST_ASSERT(f4.getFamily() == "foo");
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TEST_ASSERT(f4.getType() == "bar");
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TEST_ASSERT(RDKit::feq(f4.getPos().x, 1.0));
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TEST_ASSERT(RDKit::feq(f4.getPos().y, 1.0));
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TEST_ASSERT(RDKit::feq(f4.getPos().z, 1.0));
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std::cout << "Done" << std::endl;
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}
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int main() {
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test1();
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return 0;
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}
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