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first pass, using google style

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This commit is contained in:
Greg Landrum
2015-11-14 14:58:11 +01:00
parent 80bb809b31
commit e08e0d16d8
619 changed files with 138877 additions and 133381 deletions
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165
Code/Numerics/Alignment/testAlignment.cpp
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@@ -21,19 +21,24 @@ using namespace RDNumeric::Alignments;
void testBasic() {
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0); rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0); rpts.push_back(&rpt2);
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(2.0, 2.0, 0.0); qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(2.0, 3.0, 0.0); qpts.push_back(&qpt2);
RDGeom::Point3D qpt1(2.0, 2.0, 0.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(2.0, 3.0, 0.0);
qpts.push_back(&qpt2);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
// transform qpts and see if we match the rpts
trans.TransformPoint(qpt1); trans.TransformPoint(qpt2);
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
qpt1 -= rpt1;
qpt2 -= rpt2;
CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
@@ -43,81 +48,116 @@ void testBasic() {
void testTraingle() {
// try 3 point two equilateral triangles of different edge lengths
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(-cos(M_PI/6), -sin(M_PI/6), 0.0); rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(cos(M_PI/6), -sin(M_PI/6), 0.0); rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0); rpts.push_back(&rpt3);
RDGeom::Point3D rpt1(-cos(M_PI / 6), -sin(M_PI / 6), 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(cos(M_PI / 6), -sin(M_PI / 6), 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0);
rpts.push_back(&rpt3);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(-2*sin(M_PI/6) + 3.0, 2*cos(M_PI/6), 4.0); qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(-2*sin(M_PI/6) + 3.0, -2*cos(M_PI/6), 4.0); qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(5.0, 0.0, 4.0); qpts.push_back(&qpt3);
RDGeom::Point3D qpt1(-2 * sin(M_PI / 6) + 3.0, 2 * cos(M_PI / 6), 4.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(-2 * sin(M_PI / 6) + 3.0, -2 * cos(M_PI / 6), 4.0);
qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(5.0, 0.0, 4.0);
qpts.push_back(&qpt3);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 3.0), "");
RDGeom::Point3D nqpt1, nqpt2, nqpt3;
nqpt1 = qpt1; nqpt2 = qpt2; nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
trans.TransformPoint(nqpt2);
trans.TransformPoint(nqpt3);
nqpt1 -= rpt1; nqpt2 -= rpt2; nqpt3 -= rpt3;
nqpt1 -= rpt1;
nqpt2 -= rpt2;
nqpt3 -= rpt3;
CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.0), "");
CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 1.0), "");
CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 1.0), "");
DoubleVector wts(3);
wts.setVal(0, 1.0); wts.setVal(1, 1.0); wts.setVal(2, 2.0);
wts.setVal(0, 1.0);
wts.setVal(1, 1.0);
wts.setVal(2, 2.0);
ssr = AlignPoints(rpts, qpts, trans, &wts);
CHECK_INVARIANT(RDKit::feq(ssr, 3.75), "");
nqpt1 = qpt1; nqpt2 = qpt2; nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
trans.TransformPoint(nqpt2);
trans.TransformPoint(nqpt3);
nqpt1 -= rpt1; nqpt2 -= rpt2; nqpt3 -= rpt3;
nqpt1 -= rpt1;
nqpt2 -= rpt2;
nqpt3 -= rpt3;
CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.14564), "");
CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 1.14564), "");
CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 0.75), "");
wts.setVal(0, 1.0); wts.setVal(1, 2.0); wts.setVal(2, 2.0);
wts.setVal(0, 1.0);
wts.setVal(1, 2.0);
wts.setVal(2, 2.0);
ssr = AlignPoints(rpts, qpts, trans, &wts);
CHECK_INVARIANT(RDKit::feq(ssr, 4.8), "");
nqpt1 = qpt1; nqpt2 = qpt2; nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
nqpt1 = qpt1;
nqpt2 = qpt2;
nqpt3 = qpt3;
trans.TransformPoint(nqpt1);
trans.TransformPoint(nqpt2);
trans.TransformPoint(nqpt3);
qpt1 -= rpt1; qpt2 -= rpt2; qpt3 -= rpt3;
nqpt1 -= rpt1; nqpt2 -= rpt2; nqpt3 -= rpt3;
qpt1 -= rpt1;
qpt2 -= rpt2;
qpt3 -= rpt3;
nqpt1 -= rpt1;
nqpt2 -= rpt2;
nqpt3 -= rpt3;
CHECK_INVARIANT(RDKit::feq(nqpt1.length(), 1.2), "");
CHECK_INVARIANT(RDKit::feq(nqpt2.length(), 0.9165), "");
CHECK_INVARIANT(RDKit::feq(nqpt3.length(), 0.9165), "");
}
void testFourPts() {
// lets test most point 4 points
// lets test most point 4 points
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0); rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0); rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0); rpts.push_back(&rpt3);
RDGeom::Point3D rpt4(0.0, 0.0, 1.0); rpts.push_back(&rpt4);
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0);
rpts.push_back(&rpt3);
RDGeom::Point3D rpt4(0.0, 0.0, 1.0);
rpts.push_back(&rpt4);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(2.0, 2.0, 3.0); qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(3.0, 2.0, 3.0); qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(2.0, 3.0, 3.0); qpts.push_back(&qpt3);
RDGeom::Point3D qpt4(2.0, 2.0, 4.0); qpts.push_back(&qpt4);
RDGeom::Point3D qpt1(2.0, 2.0, 3.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(3.0, 2.0, 3.0);
qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(2.0, 3.0, 3.0);
qpts.push_back(&qpt3);
RDGeom::Point3D qpt4(2.0, 2.0, 4.0);
qpts.push_back(&qpt4);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
trans.TransformPoint(qpt3);
trans.TransformPoint(qpt4);
qpt1 -= rpt1; qpt2 -= rpt2; qpt3 -= rpt3; qpt4 -= rpt4;
qpt1 -= rpt1;
qpt2 -= rpt2;
qpt3 -= rpt3;
qpt4 -= rpt4;
CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt3.length(), 0.0), "");
@@ -125,37 +165,47 @@ void testFourPts() {
}
void testReflection() {
// lets test most point 4 points
// lets test most point 4 points
RDGeom::Point3DConstPtrVect rpts;
RDGeom::Point3D rpt1(0.0, 0.0, 0.0); rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0); rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0); rpts.push_back(&rpt3);
RDGeom::Point3D rpt4(0.0, 0.0, 1.0); rpts.push_back(&rpt4);
RDGeom::Point3D rpt1(0.0, 0.0, 0.0);
rpts.push_back(&rpt1);
RDGeom::Point3D rpt2(1.0, 0.0, 0.0);
rpts.push_back(&rpt2);
RDGeom::Point3D rpt3(0.0, 1.0, 0.0);
rpts.push_back(&rpt3);
RDGeom::Point3D rpt4(0.0, 0.0, 1.0);
rpts.push_back(&rpt4);
RDGeom::Point3DConstPtrVect qpts;
RDGeom::Point3D qpt1(2.0, 2.0, 3.0); qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(3.0, 2.0, 3.0); qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(2.0, 2.0, 4.0); qpts.push_back(&qpt3);
RDGeom::Point3D qpt4(2.0, 3.0, 3.0); qpts.push_back(&qpt4);
RDGeom::Point3D qpt1(2.0, 2.0, 3.0);
qpts.push_back(&qpt1);
RDGeom::Point3D qpt2(3.0, 2.0, 3.0);
qpts.push_back(&qpt2);
RDGeom::Point3D qpt3(2.0, 2.0, 4.0);
qpts.push_back(&qpt3);
RDGeom::Point3D qpt4(2.0, 3.0, 3.0);
qpts.push_back(&qpt4);
RDGeom::Transform3D trans;
double ssr = AlignPoints(rpts, qpts, trans);
CHECK_INVARIANT(RDKit::feq(ssr, 1.0), "");
ssr = AlignPoints(rpts, qpts, trans, 0, true);
CHECK_INVARIANT(RDKit::feq(ssr, 0.0), "");
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt1);
trans.TransformPoint(qpt2);
trans.TransformPoint(qpt3);
trans.TransformPoint(qpt4);
qpt1 -= rpt1; qpt2 -= rpt2; qpt3 -= rpt3; qpt4 -= rpt4;
qpt1 -= rpt1;
qpt2 -= rpt2;
qpt3 -= rpt3;
qpt4 -= rpt4;
CHECK_INVARIANT(RDKit::feq(qpt1.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt2.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt3.length(), 0.0), "");
CHECK_INVARIANT(RDKit::feq(qpt4.length(), 0.0), "");
}
int main() {
@@ -169,7 +219,7 @@ int main() {
std::cout << "---------------------------------------\n";
std::cout << "\t testTriangle\n";
testTraingle();
std::cout << "---------------------------------------\n";
std::cout << "\t testFourPts\n";
testFourPts();
@@ -180,4 +230,3 @@ int main() {
std::cout << "---------------------------------------\n";
return (0);
}