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#include <iostream>
#include <memory>
#include <stdexcept>
#include <boost/test/unit_test.hpp>
#include "MaeBlock.hpp"
#include "MaeConstants.hpp"
using namespace schrodinger;
BOOST_AUTO_TEST_SUITE(MaeBlockSuite)
BOOST_AUTO_TEST_CASE(maeBlock)
{
double tolerance = std::numeric_limits<double>::epsilon();
mae::Block b("dummy");
b.setRealProperty("a", 1.0);
BOOST_REQUIRE(b.hasRealProperty("a"));
BOOST_REQUIRE(!b.hasRealProperty("b"));
BOOST_REQUIRE_CLOSE(b.getRealProperty("a"), 1.0, tolerance);
BOOST_REQUIRE_THROW(b.getRealProperty("b"), std::out_of_range);
b.setIntProperty("a", 3);
BOOST_REQUIRE(b.hasIntProperty("a"));
BOOST_REQUIRE(!b.hasIntProperty("b"));
BOOST_REQUIRE_EQUAL(b.getIntProperty("a"), 3);
BOOST_REQUIRE_THROW(b.getIntProperty("b"), std::out_of_range);
b.setBoolProperty("a", true);
BOOST_REQUIRE(b.hasBoolProperty("a"));
BOOST_REQUIRE(!b.hasBoolProperty("b"));
BOOST_REQUIRE(b.getBoolProperty("a"));
BOOST_REQUIRE_THROW(b.getBoolProperty("b"), std::out_of_range);
const std::vector<std::string> strings = {"Regular", "Spaced String"};
for (const auto& value : strings) {
b.setStringProperty("a", value);
BOOST_REQUIRE(b.hasStringProperty("a"));
BOOST_REQUIRE(!b.hasStringProperty("b"));
BOOST_REQUIRE_EQUAL(b.getStringProperty("a"), value);
BOOST_REQUIRE_THROW(b.getStringProperty("b"), std::out_of_range);
}
// All the properties we set have the same name, but different types
const std::string property_name("a");
auto bool_props = b.getProperties<mae::BoolProperty>();
BOOST_CHECK_EQUAL(bool_props.size(), 1u);
BOOST_CHECK_EQUAL(bool_props.begin()->first, property_name);
auto int_props = b.getProperties<int>();
BOOST_CHECK_EQUAL(int_props.size(), 1u);
BOOST_CHECK_EQUAL(int_props.begin()->first, property_name);
auto double_props = b.getProperties<double>();
BOOST_CHECK_EQUAL(double_props.size(), 1u);
BOOST_CHECK_EQUAL(double_props.begin()->first, property_name);
auto string_props = b.getProperties<std::string>();
BOOST_CHECK_EQUAL(string_props.size(), 1u);
BOOST_CHECK_EQUAL(string_props.begin()->first, property_name);
}
BOOST_AUTO_TEST_CASE(maeIndexedRealProperty)
{
double tolerance = std::numeric_limits<double>::epsilon();
{
auto dv = std::make_shared<std::vector<double>>();
dv->push_back(1.0);
dv->push_back(2.0);
dv->push_back(3.0);
mae::IndexedRealProperty irp(*dv);
BOOST_REQUIRE_CLOSE(irp[0], 1.0, tolerance);
BOOST_REQUIRE_CLOSE(irp[1], 2.0, tolerance);
BOOST_REQUIRE_CLOSE(irp[2], 3.0, tolerance);
}
{
std::vector<double> dv;
dv.push_back(1.0);
dv.push_back(2.0);
dv.push_back(3.0);
mae::IndexedRealProperty irp(dv);
BOOST_REQUIRE_CLOSE(irp[0], 1.0, tolerance);
BOOST_REQUIRE_CLOSE(irp[1], 2.0, tolerance);
BOOST_REQUIRE_CLOSE(irp[2], 3.0, tolerance);
}
{
auto dv = std::make_shared<std::vector<double>>();
boost::dynamic_bitset<>* bs = new boost::dynamic_bitset<>(3);
bs->set(1);
dv->push_back(1.0);
dv->push_back(0.0);
dv->push_back(3.0);
mae::IndexedRealProperty irp(*dv, bs);
BOOST_REQUIRE(irp.isDefined(0));
BOOST_REQUIRE_CLOSE(irp[0], 1.0, tolerance);
BOOST_REQUIRE(!irp.isDefined(1));
BOOST_REQUIRE_THROW(irp[1], std::runtime_error);
BOOST_REQUIRE(irp.isDefined(2));
BOOST_REQUIRE_CLOSE(irp[2], 3.0, tolerance);
}
{
std::vector<double> dv;
boost::dynamic_bitset<>* bs = new boost::dynamic_bitset<>(3);
bs->set(1);
dv.push_back(1.0);
dv.push_back(0.0);
dv.push_back(3.0);
mae::IndexedRealProperty irp(dv, bs);
BOOST_REQUIRE(irp.isDefined(0));
BOOST_REQUIRE_CLOSE(irp[0], 1.0, tolerance);
BOOST_REQUIRE(!irp.isDefined(1));
BOOST_REQUIRE_THROW(irp[1], std::runtime_error);
BOOST_REQUIRE(irp.isDefined(2));
BOOST_REQUIRE_CLOSE(irp[2], 3.0, tolerance);
}
}
BOOST_AUTO_TEST_CASE(maeIndexedBlock)
{
using namespace mae;
double tolerance = std::numeric_limits<double>::epsilon();
{
std::vector<double> dv;
boost::dynamic_bitset<>* bs = new boost::dynamic_bitset<>(3);
bs->set(1);
dv.push_back(1.0);
dv.push_back(0.0);
dv.push_back(3.0);
IndexedBlock ib("m_atom");
BOOST_REQUIRE(!ib.hasRealProperty("r_m_float"));
auto irps = std::make_shared<IndexedRealProperty>(dv, bs);
ib.setRealProperty("r_m_float", irps);
BOOST_REQUIRE(ib.hasRealProperty("r_m_float"));
auto irpg = ib.getRealProperty("r_m_float");
IndexedRealProperty& irp = *irpg;
BOOST_REQUIRE(irp.isDefined(0));
BOOST_REQUIRE_CLOSE(irp[0], 1.0, tolerance);
BOOST_REQUIRE_CLOSE(irp.at(0, 999.0), 1.0, tolerance);
BOOST_REQUIRE(!irp.isDefined(1));
BOOST_REQUIRE_THROW(irp[1], std::runtime_error);
BOOST_REQUIRE_CLOSE(irp.at(1, 999.0), 999.0, tolerance);
BOOST_REQUIRE(irp.isDefined(2));
BOOST_REQUIRE_CLOSE(irp[2], 3.0, tolerance);
BOOST_REQUIRE_CLOSE(irp.at(2, 999.0), 3.0, tolerance);
auto no_prop = ib.getRealProperty("r_m_nonexistant");
BOOST_REQUIRE(no_prop.get() == nullptr);
}
}
BOOST_AUTO_TEST_CASE(maeIndexedBlockBool)
{
using namespace mae;
{
std::vector<BoolProperty> dv;
boost::dynamic_bitset<>* bs = new boost::dynamic_bitset<>(3);
bs->set(1);
dv.push_back(true);
dv.push_back(false);
dv.push_back(true);
IndexedBlock ib("m_atom");
BOOST_REQUIRE(!ib.hasBoolProperty("b_m_bool"));
auto ibps = std::make_shared<IndexedBoolProperty>(dv, bs);
ib.setBoolProperty("b_m_bool", ibps);
BOOST_REQUIRE(ib.hasBoolProperty("b_m_bool"));
auto ibpg = ib.getBoolProperty("b_m_bool");
IndexedBoolProperty& ibp = *ibpg;
BOOST_REQUIRE(ibp.isDefined(0));
BOOST_REQUIRE_EQUAL(ibp[0], static_cast<BoolProperty>(true));
BOOST_REQUIRE(!ibp.isDefined(1));
BOOST_REQUIRE_THROW(ibp[1], std::runtime_error);
BOOST_REQUIRE(ibp.isDefined(2));
BOOST_REQUIRE_EQUAL(ibp[2], static_cast<BoolProperty>(true));
}
}
BOOST_AUTO_TEST_CASE(maeIndexedBlockString)
{
using namespace mae;
{
std::vector<std::string> dv;
boost::dynamic_bitset<>* bs = new boost::dynamic_bitset<>(3);
bs->set(1);
dv.push_back("Hi with space");
dv.push_back("ignore me");
dv.push_back("Bye");
IndexedBlock ib("m_atom");
BOOST_REQUIRE(!ib.hasStringProperty("s_m_string"));
auto isps = std::make_shared<IndexedStringProperty>(dv, bs);
ib.setStringProperty("s_m_string", isps);
BOOST_REQUIRE(ib.hasStringProperty("s_m_string"));
auto ispg = ib.getStringProperty("s_m_string");
IndexedStringProperty& isp = *ispg;
BOOST_REQUIRE(isp.isDefined(0));
BOOST_REQUIRE_EQUAL(isp[0], "Hi with space");
BOOST_REQUIRE(!isp.isDefined(1));
BOOST_REQUIRE_THROW(isp[1], std::runtime_error);
BOOST_REQUIRE(isp.isDefined(2));
BOOST_REQUIRE_EQUAL(isp[2], "Bye");
}
}
std::shared_ptr<mae::IndexedBlock> getExampleIndexedBlock()
{
using namespace mae;
auto ib = std::make_shared<IndexedBlock>("m_atom");
// Set up a bool property
std::vector<BoolProperty> dv = {true, false, true};
boost::dynamic_bitset<>* bs = new boost::dynamic_bitset<>(3);
bs->set(1);
auto ibps = std::make_shared<IndexedBoolProperty>(dv, bs);
ib->setBoolProperty("b_m_bool", ibps);
// Set up a real property
std::vector<double> rv = {0.1, 42};
boost::dynamic_bitset<>* rbs = new boost::dynamic_bitset<>(3);
rbs->set(2);
auto irps = std::make_shared<IndexedRealProperty>(rv, rbs);
ib->setRealProperty("r_m_reals", irps);
return ib;
}
BOOST_AUTO_TEST_CASE(toStringProperties)
{
const std::string rval =
R"(dummy {
b_m_bool
r_m_real
i_m_int
s_m_string
:::
0
1.000000
42
"mae\"parser"
m_atom[3] {
# First column is Index #
b_m_bool
r_m_reals
:::
1 1 0.100000
2 <> 42.000000
3 1 <>
:::
}
}
)";
mae::Block b("dummy");
b.setRealProperty("r_m_real", 1.0);
b.setBoolProperty("b_m_bool", false);
b.setIntProperty("i_m_int", 42);
b.setStringProperty("s_m_string", "mae\"parser");
auto ib = getExampleIndexedBlock();
auto ibm = std::make_shared<mae::IndexedBlockMap>();
ibm->addIndexedBlock(ib->getName(), ib);
b.setIndexedBlockMap(ibm);
BOOST_REQUIRE_EQUAL(b.toString(), rval);
// All the properties we set have the same name, but different types
auto bool_props = b.getProperties<mae::BoolProperty>();
BOOST_CHECK_EQUAL(bool_props.size(), 1u);
BOOST_CHECK_EQUAL(bool_props.begin()->first, std::string("b_m_bool"));
auto int_props = b.getProperties<int>();
BOOST_CHECK_EQUAL(int_props.size(), 1u);
BOOST_CHECK_EQUAL(int_props.begin()->first, std::string("i_m_int"));
auto double_props = b.getProperties<double>();
BOOST_CHECK_EQUAL(double_props.size(), 1u);
BOOST_CHECK_EQUAL(double_props.begin()->first, std::string("r_m_real"));
auto string_props = b.getProperties<std::string>();
BOOST_CHECK_EQUAL(string_props.size(), 1u);
BOOST_CHECK_EQUAL(string_props.begin()->first, std::string("s_m_string"));
}
BOOST_AUTO_TEST_CASE(toStringIndexedProperties)
{
using namespace mae;
const std::string rval =
R"(m_atom[3] {
# First column is Index #
b_m_bool
r_m_reals
:::
1 1 0.100000
2 <> 42.000000
3 1 <>
:::
}
)";
auto ib = getExampleIndexedBlock();
BOOST_REQUIRE_EQUAL(ib->toString(), rval);
}
BOOST_AUTO_TEST_SUITE_END()
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