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clean up + add support for D and T in molecular formula

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This commit is contained in:
Greg Landrum
2012-07-27 06:16:45 +00:00
parent c6de27e945
commit 3a3b582d28
11 changed files with 79 additions and 26 deletions
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12
Code/DataStructs/testDatastructs.cpp
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@@ -125,13 +125,9 @@ template<typename T> void Test(T arg){
delete t5;
std::string pkl=t1.toString();
BOOST_LOG(rdInfoLog) << " a" << std::endl;
const char *pkl64=Base64Encode(pkl.c_str(),pkl.size());
BOOST_LOG(rdInfoLog) << " b" << std::endl;
T t6(t1.getNumBits());
BOOST_LOG(rdInfoLog) << " c" << std::endl;
t6.initFromText(pkl64,strlen(pkl64),true);
BOOST_LOG(rdInfoLog) << " d" << std::endl;
delete [] pkl64;
TEST_ASSERT(t6==t1);
}
@@ -153,14 +149,10 @@ template<typename T> void TaniTest(T &arg){
int idx=0;
for(int i=0;i<4;i++){
T v1(256);
BOOST_LOG(rdInfoLog) << " a "<<i << std::endl;
FromDaylightString(v1,fps[i]);
BOOST_LOG(rdInfoLog) << " b"<<i << std::endl;
for(int j=i;j<4;j++){
T v2(256);
BOOST_LOG(rdInfoLog) << " c " << j << std::endl;
FromDaylightString(v2,fps[j]);
BOOST_LOG(rdInfoLog) << " d " << j << std::endl;
double tani=TanimotoSimilarity(v1,v2);
TEST_ASSERT(feq(tani,dists[idx]));
tani = TverskySimilarity(v1,v2,1.,1.);
@@ -1192,16 +1184,12 @@ int main(){
BOOST_LOG(rdInfoLog) << " SPARSE -----------------------------------" << std::endl;
SparseBitVect sparseFoo(10);
Test(sparseFoo);
BOOST_LOG(rdInfoLog) << " 1" << std::endl;
TaniTest(sparseFoo);
BOOST_LOG(rdInfoLog) << " 2" << std::endl;
ProbeTest(sparseFoo);
BOOST_LOG(rdInfoLog) << " Explicit ----------------------------------" << std::endl;
ExplicitBitVect explicitFoo(10);
Test(explicitFoo);
BOOST_LOG(rdInfoLog) << " 1" << std::endl;
TaniTest(explicitFoo);
BOOST_LOG(rdInfoLog) << " 2" << std::endl;
BOOST_LOG(rdInfoLog) << " Done" << std::endl;
BOOST_LOG(rdInfoLog) << " Test DiscreteValue Vectors 1 ----------------------------" << endl;