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14ccb65731
* add missing GetRow method and fix Python parameter names * - return type of getRow() should be unsigned int, not double, since atomicData.Row() returns unsigned int - added missing overloads * fix compilation error in test --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
36 lines
1.1 KiB
C++
36 lines
1.1 KiB
C++
//
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// Copyright (C) 2024 Greg Landrum and other RDKit contributors
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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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#include <catch2/catch_all.hpp>
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#include <GraphMol/RDKitBase.h>
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using namespace RDKit;
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TEST_CASE(
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"Github #7162: Unexpected exact mass values are returned for radium and radon") {
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SECTION("radium") {
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CHECK(PeriodicTable::getTable()->getMostCommonIsotope(88) == 226);
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CHECK(PeriodicTable::getTable()->getMassForIsotope(88, 226) ==
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Catch::Approx(226.02540).epsilon(1e-4));
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}
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SECTION("radon") {
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CHECK(PeriodicTable::getTable()->getMostCommonIsotope(86) == 222);
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CHECK(PeriodicTable::getTable()->getMassForIsotope(86, 222) ==
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Catch::Approx(222.01757).epsilon(1e-4));
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}
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}
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TEST_CASE("periodic table row") {
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CHECK(PeriodicTable::getTable()->getRow(0U) == 0);
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CHECK(PeriodicTable::getTable()->getRow(1) == 1);
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CHECK(PeriodicTable::getTable()->getRow(92) == 7);
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}
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