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//
// Copyright (c) 2014-2024, Novartis Institutes for BioMedical Research and
// other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include "RealValueVect.h"
#include <RDGeneral/Invariant.h>
#include <RDGeneral/StreamOps.h>
#include "DatastructsException.h"
constexpr double VAL_TOL = 0.01;
namespace RDKit {
const int ci_REALVALUEVECTPICKLE_VERSION = 0x1;
double RealValueVect::getVal(unsigned int i) const {
if (i >= d_length) {
throw IndexErrorException(i);
}
return d_data[i];
}
void RealValueVect::setVal(unsigned int i, double val) {
if (i >= d_length) {
throw IndexErrorException(i);
}
d_data[i] = val;
}
double RealValueVect::getTotalVal() const {
return std::accumulate(d_data.begin(), d_data.end(), 0.0,
std::plus<double>());
}
bool RealValueVect::compareVectors(const RealValueVect &other) const {
if (getLength() != other.getLength()) {
throw ValueErrorException("Comparing vectors of different lengths");
}
return std::equal(this->d_data.begin(), this->d_data.end(),
other.d_data.begin(), [](auto v1, auto v2) {
return fabs((v1 - v2) / (v1 != 0 ? v1 : 1)) <= VAL_TOL;
});
}
double computeL1Norm(const RealValueVect &v1, const RealValueVect &v2) {
if (v1.getLength() != v2.getLength()) {
throw ValueErrorException("Comparing vectors of different lengths");
}
double res = 0.0;
for (auto i = 0u; i < v1.getLength(); ++i) {
res += fabs(v1.getData()[i] - v2.getData()[i]);
}
return res;
}
std::string RealValueVect::toString() const {
std::stringstream ss(std::ios_base::binary | std::ios_base::out |
std::ios_base::in);
std::int32_t tVers = ci_REALVALUEVECTPICKLE_VERSION * -1;
streamWrite(ss, tVers);
std::uint32_t tInt = d_length;
streamWrite(ss, tInt);
#if defined(BOOST_BIG_ENDIAN)
std::vector<double> td(d_length);
std::transform(d_data.begin(), d_data.end(), td.begin(), [](const auto v) {
return EndianSwapBytes<HOST_ENDIAN_ORDER, LITTLE_ENDIAN_ORDER>(v);
});
ss.write(reinterpret_cast<const char *>(td.data()),
d_length * sizeof(double));
const auto *data = td.data();
#else
const auto *data = d_data.data();
#endif
ss.write(reinterpret_cast<const char *>(data), d_length * sizeof(double));
return ss.str();
};
void RealValueVect::initFromText(const char *pkl, const unsigned int len) {
std::stringstream ss(std::ios_base::binary | std::ios_base::in |
std::ios_base::out);
ss.write(pkl, len);
std::int32_t tVers;
streamRead(ss, tVers);
tVers *= -1;
if (tVers != 0x1) {
throw ValueErrorException("bad version in RealValueVect pickle");
}
std::uint32_t tInt;
streamRead(ss, tInt);
d_length = tInt;
d_data.resize(d_length);
auto *data = d_data.data();
ss.read(reinterpret_cast<char *>(data), d_length * sizeof(double));
#if defined(BOOST_BIG_ENDIAN)
std::transform(d_data.begin(), d_data.end(), d_data.begin(), [](auto &v) {
return EndianSwapBytes<LITTLE_ENDIAN_ORDER, HOST_ENDIAN_ORDER>(v);
});
#endif
};
template <typename O>
RealValueVect &RealValueVect::applyBinaryOp(const RealValueVect &other, O op) {
PRECONDITION(other.d_length == d_length, "length mismatch");
for (unsigned int i = 0; i < d_length; ++i) {
double v1 = getVal(i);
double v2 = other.getVal(i);
setVal(i, op(v1, v2));
}
return *this;
}
RealValueVect &RealValueVect::operator&=(const RealValueVect &other) {
static const double &(*minOp)(const double &, const double &) =
std::min<double>;
return applyBinaryOp(other, minOp);
}
RealValueVect &RealValueVect::operator|=(const RealValueVect &other) {
static const double &(*maxOp)(const double &, const double &) =
std::max<double>;
return applyBinaryOp(other, maxOp);
}
RealValueVect &RealValueVect::operator+=(const RealValueVect &other) {
return applyBinaryOp(other, std::plus<double>());
}
RealValueVect &RealValueVect::operator-=(const RealValueVect &other) {
return applyBinaryOp(other, std::minus<double>());
}
RealValueVect operator+(const RealValueVect &p1, const RealValueVect &p2) {
RealValueVect res(p1);
res += p2;
return res;
}
RealValueVect operator-(const RealValueVect &p1, const RealValueVect &p2) {
RealValueVect res(p1);
res -= p2;
return res;
}
RealValueVect operator|(const RealValueVect &p1, const RealValueVect &p2) {
RealValueVect res(p1);
res |= p2;
return res;
};
RealValueVect operator&(const RealValueVect &p1, const RealValueVect &p2) {
RealValueVect res(p1);
res &= p2;
return res;
};
} // end of namespace RDKit
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