mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
88 lines
3.1 KiB
C++
88 lines
3.1 KiB
C++
// $Id$
|
|
//
|
|
// Copyright (C) 2005-2006 Rational Discovery LLC
|
|
//
|
|
// @@ All Rights Reserved @@
|
|
//
|
|
#include <boost/python.hpp>
|
|
|
|
#include <RDGeneral/types.h>
|
|
#include<RDGeneral/Invariant.h>
|
|
#include <RDBoost/PySequenceHolder.h>
|
|
#include <DataStructs/DiscreteValueVect.h>
|
|
|
|
using namespace RDKit;
|
|
|
|
struct dvv_pickle_suite : python::pickle_suite
|
|
{
|
|
static python::tuple
|
|
getinitargs(const DiscreteValueVect& self)
|
|
{
|
|
return python::make_tuple(self.toString());
|
|
};
|
|
};
|
|
|
|
std::string disValVectDoc="A container class for storing unsigned integer\n\
|
|
values within a particular range.\n\
|
|
\n\
|
|
The length of the vector and type of its elements (determines the maxium value\n
|
|
that can be stored) are both set at construction time.\n\
|
|
\n\
|
|
As you would expect, _ExplicitBitVects_ support a set of binary operations\n\
|
|
so you can do things like:\n\
|
|
dvv3 = dvv1 & dvv2 the result contains the smallest value in each entry\n\
|
|
dvv3 = dvv1 | dvv2 the result contains the largest value in each entry\n\
|
|
dvv1 += dvv2 values are truncated when necessary\n\
|
|
dvv3 = dvv1 + dvv2 values are truncated when necessary\n\
|
|
dvv1 -= dvv3 would-be negative values are set to zero\n\
|
|
dvv3 = dvv1 - dvv2 would-be negative values are set to zero\n\
|
|
\n\
|
|
Elements can be set and read using indexing (i.e. bv[i] = 4 or val=bv[i])\n\
|
|
\n";
|
|
|
|
struct discreteValVec_wrapper {
|
|
static void wrap() {
|
|
python::enum_<DiscreteValueVect::DiscreteValueType>("DiscreteValueType")
|
|
.value("ONEBITVALUE", DiscreteValueVect::ONEBITVALUE)
|
|
.value("TWOBITVALUE", DiscreteValueVect::TWOBITVALUE)
|
|
.value("FOURBITVALUE", DiscreteValueVect::FOURBITVALUE)
|
|
.value("EIGHTBITVALUE", DiscreteValueVect::EIGHTBITVALUE)
|
|
.value("SIXTEENBITVALUE", DiscreteValueVect::SIXTEENBITVALUE)
|
|
;
|
|
|
|
python::class_<DiscreteValueVect>("DiscreteValueVect",
|
|
disValVectDoc.c_str(),
|
|
python::init<DiscreteValueVect::DiscreteValueType, unsigned int>("Constructor"))
|
|
.def(python::init<std::string>())
|
|
.def("__len__", &DiscreteValueVect::getLength,
|
|
"Get the number of entries in the vector")
|
|
.def("__setitem__", &DiscreteValueVect::setVal,
|
|
"Set the value at a specified location")
|
|
.def("__getitem__", &DiscreteValueVect::getVal,
|
|
"Get the value at a specified location")
|
|
.def(python::self & python::self)
|
|
.def(python::self | python::self)
|
|
.def(python::self - python::self)
|
|
.def(python::self -= python::self)
|
|
.def(python::self + python::self)
|
|
.def(python::self += python::self)
|
|
|
|
.def("GetValueType", &DiscreteValueVect::getValueType,
|
|
"Get the type of value stored in the vector")
|
|
.def("GetTotalVal", &DiscreteValueVect::getTotalVal,
|
|
"Get the sum of the values in the vector, basically L1 norm")
|
|
|
|
|
|
.def_pickle(dvv_pickle_suite())
|
|
;
|
|
|
|
python::def("ComputeL1Norm", computeL1Norm,
|
|
"Compute the distance between two discrete vector values\n");
|
|
}
|
|
};
|
|
|
|
void wrap_discreteValVect() {
|
|
discreteValVec_wrapper::wrap();
|
|
}
|
|
|