| 42 |
|
double* pforce = ds2.getArrayPointer(DataStorage::dslForce); |
| 43 |
|
|
| 44 |
|
pamat[9] = 2.0993; |
| 45 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[1](0,0), 2.0993, oopse::epsilon); |
| 45 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[1](0,0), 2.0993, OpenMD::NumericConstant::epsilon); |
| 46 |
|
|
| 47 |
|
pzangle[9743] = 8464353.129574; |
| 48 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.zAngle[9743], 8464353.129574, oopse::epsilon); |
| 48 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.zAngle[9743], 8464353.129574, OpenMD::NumericConstant::epsilon); |
| 49 |
|
|
| 50 |
|
pforce[12] = 345546.3413263; |
| 51 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[4][0], 345546.3413263, oopse::epsilon); |
| 51 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[4][0], 345546.3413263, OpenMD::NumericConstant::epsilon); |
| 52 |
|
|
| 53 |
|
//test copy |
| 54 |
|
ds2.zAngle[0] = 7.0; |
| 84 |
|
|
| 85 |
|
ds2.copy(0, 2, 10); |
| 86 |
|
|
| 87 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.zAngle[10], 7.0, oopse::epsilon); |
| 88 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.zAngle[11], 3.5, oopse::epsilon); |
| 87 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.zAngle[10], 7.0, OpenMD::NumericConstant::epsilon); |
| 88 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.zAngle[11], 3.5, OpenMD::NumericConstant::epsilon); |
| 89 |
|
|
| 90 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[10][0], 6.0, oopse::epsilon); |
| 91 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[10][1], 7.0, oopse::epsilon); |
| 92 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[10][2], 8.0, oopse::epsilon); |
| 90 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[10][0], 6.0, OpenMD::NumericConstant::epsilon); |
| 91 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[10][1], 7.0, OpenMD::NumericConstant::epsilon); |
| 92 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[10][2], 8.0, OpenMD::NumericConstant::epsilon); |
| 93 |
|
|
| 94 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[11][0], 9.0, oopse::epsilon); |
| 95 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[11][1], 10.0, oopse::epsilon); |
| 96 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[11][2], 11.0, oopse::epsilon); |
| 94 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[11][0], 9.0, OpenMD::NumericConstant::epsilon); |
| 95 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[11][1], 10.0, OpenMD::NumericConstant::epsilon); |
| 96 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.force[11][2], 11.0, OpenMD::NumericConstant::epsilon); |
| 97 |
|
|
| 98 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](0, 0), 1.0, oopse::epsilon); |
| 99 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](0, 1), 2.0, oopse::epsilon); |
| 100 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](0, 2), 3.0, oopse::epsilon); |
| 101 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](1, 0), 4.0, oopse::epsilon); |
| 102 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](1, 1) , 5.0, oopse::epsilon); |
| 103 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](1, 2), 6.0, oopse::epsilon); |
| 104 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](2, 0), 7.0, oopse::epsilon); |
| 105 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](2, 1), 8.0, oopse::epsilon); |
| 106 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](2, 2), 9.0, oopse::epsilon); |
| 98 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](0, 0), 1.0, OpenMD::NumericConstant::epsilon); |
| 99 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](0, 1), 2.0, OpenMD::NumericConstant::epsilon); |
| 100 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](0, 2), 3.0, OpenMD::NumericConstant::epsilon); |
| 101 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](1, 0), 4.0, OpenMD::NumericConstant::epsilon); |
| 102 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](1, 1) , 5.0, OpenMD::NumericConstant::epsilon); |
| 103 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](1, 2), 6.0, OpenMD::NumericConstant::epsilon); |
| 104 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](2, 0), 7.0, OpenMD::NumericConstant::epsilon); |
| 105 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](2, 1), 8.0, OpenMD::NumericConstant::epsilon); |
| 106 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[10](2, 2), 9.0, OpenMD::NumericConstant::epsilon); |
| 107 |
|
|
| 108 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](0, 0), 11.0, oopse::epsilon); |
| 109 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](0, 1), 12.0, oopse::epsilon); |
| 110 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](0, 2), 13.0, oopse::epsilon); |
| 111 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](1, 0), 14.0, oopse::epsilon); |
| 112 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](1, 1) , 15.0, oopse::epsilon); |
| 113 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](1, 2), 16.0, oopse::epsilon); |
| 114 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](2, 0), 17.0, oopse::epsilon); |
| 115 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](2, 1), 18.0, oopse::epsilon); |
| 116 |
< |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](2, 2), 19.0, oopse::epsilon); |
| 108 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](0, 0), 11.0, OpenMD::NumericConstant::epsilon); |
| 109 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](0, 1), 12.0, OpenMD::NumericConstant::epsilon); |
| 110 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](0, 2), 13.0, OpenMD::NumericConstant::epsilon); |
| 111 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](1, 0), 14.0, OpenMD::NumericConstant::epsilon); |
| 112 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](1, 1) , 15.0, OpenMD::NumericConstant::epsilon); |
| 113 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](1, 2), 16.0, OpenMD::NumericConstant::epsilon); |
| 114 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](2, 0), 17.0, OpenMD::NumericConstant::epsilon); |
| 115 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](2, 1), 18.0, OpenMD::NumericConstant::epsilon); |
| 116 |
> |
CPPUNIT_ASSERT_DOUBLES_EQUAL(ds2.aMat[11](2, 2), 19.0, OpenMD::NumericConstant::epsilon); |
| 117 |
|
|
| 118 |
|
|
| 119 |
|
} |