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src/unittests/AnalysisPairCorrelationUnitTest.cpp
re5c0a1 rbf3817 5 5 * Author: heber 6 6 */ 7 8 // include config.h 9 #ifdef HAVE_CONFIG_H 10 #include <config.h> 11 #endif 7 12 8 13 using namespace std; … … 58 63 TestMolecule = World::getInstance().createMolecule(); 59 64 Walker = World::getInstance().createAtom(); 60 Walker-> type = hydrogen;61 *Walker->node = Vector(1., 0., 1.);65 Walker->setType(hydrogen); 66 Walker->setPosition(Vector(1., 0., 1. )); 62 67 TestMolecule->AddAtom(Walker); 63 68 Walker = World::getInstance().createAtom(); 64 Walker-> type = hydrogen;65 *Walker->node = Vector(0., 1., 1.);69 Walker->setType(hydrogen); 70 Walker->setPosition(Vector(0., 1., 1. )); 66 71 TestMolecule->AddAtom(Walker); 67 72 Walker = World::getInstance().createAtom(); 68 Walker-> type = hydrogen;69 *Walker->node = Vector(1., 1., 0.);73 Walker->setType(hydrogen); 74 Walker->setPosition(Vector(1., 1., 0. )); 70 75 TestMolecule->AddAtom(Walker); 71 76 Walker = World::getInstance().createAtom(); 72 Walker-> type = hydrogen;73 *Walker->node = Vector(0., 0., 0.);77 Walker->setType(hydrogen); 78 Walker->setPosition(Vector(0., 0., 0. )); 74 79 TestMolecule->AddAtom(Walker); 75 80
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