mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
88 lines
2.7 KiB
C++
88 lines
2.7 KiB
C++
//
|
|
// Copyright (C) 2019 Greg Landrum
|
|
//
|
|
// @@ 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 "catch.hpp"
|
|
|
|
#include <RDGeneral/test.h>
|
|
#include <iostream>
|
|
#include <fstream>
|
|
#include "Conrec.h"
|
|
#include <RDGeneral/Invariant.h>
|
|
#include <RDGeneral/RDLog.h>
|
|
#include <cmath>
|
|
#include <RDGeneral/utils.h>
|
|
#include <Geometry/point.h>
|
|
|
|
TEST_CASE("Conrec basics", "[conrec]") {
|
|
SECTION("basics") {
|
|
std::vector<RDGeom::Point2D> pts = {{0., 0.}, {1., 0.}, {1., 1.}, {0., 1.}};
|
|
const size_t gridSz = 100;
|
|
auto *grid = new double[gridSz * gridSz];
|
|
double xps[gridSz];
|
|
double yps[gridSz];
|
|
double x1 = -4, y1 = -4, x2 = 6, y2 = 6;
|
|
double dx = (x2 - x1) / gridSz, dy = (y2 - y1) / gridSz;
|
|
double maxV = 0.0;
|
|
for (size_t ix = 0; ix < gridSz; ++ix) {
|
|
auto px = x1 + ix * dx;
|
|
xps[ix] = px;
|
|
for (size_t iy = 0; iy < gridSz; ++iy) {
|
|
auto py = y1 + iy * dy;
|
|
if (ix == 0) {
|
|
yps[iy] = py;
|
|
}
|
|
RDGeom::Point2D loc(px, py);
|
|
double val = 0.0;
|
|
for (const auto &pt : pts) {
|
|
auto dv = loc - pt;
|
|
auto r = dv.length();
|
|
if (r > 0) {
|
|
val += 1 / r;
|
|
}
|
|
}
|
|
maxV = std::max(val, maxV);
|
|
grid[ix * gridSz + iy] = val;
|
|
}
|
|
}
|
|
std::vector<conrec::ConrecSegment> segs;
|
|
const size_t nContours = 10;
|
|
double isoLevels[nContours];
|
|
for (size_t i = 0; i < nContours; ++i) {
|
|
isoLevels[i] = (i + 1) * (maxV / (nContours + 1));
|
|
}
|
|
conrec::Contour(grid, 0, gridSz - 1, 0, gridSz - 1, xps, yps, nContours,
|
|
isoLevels, segs);
|
|
|
|
std::ofstream outs("./blah.svg");
|
|
outs << R"SVG(<?xml version='1.0' encoding='iso-8859-1'?>
|
|
<svg version='1.1' baseProfile='full'
|
|
xmlns='http://www.w3.org/2000/svg'
|
|
xmlns:rdkit='http://www.rdkit.org/xml'
|
|
xmlns:xlink='http://www.w3.org/1999/xlink'
|
|
xml:space='preserve'
|
|
width='300px' height='300px' >
|
|
<rect style='opacity:1.0;fill:#FFFFFF;stroke:none' width='300' height='300' x='0' y='0'> </rect>
|
|
<!-- END OF HEADER -->
|
|
)SVG";
|
|
for (const auto &seg : segs) {
|
|
outs << "<path d='M " << 40 * seg.p1.x + 150 << "," << 40 * seg.p1.y + 150
|
|
<< " " << 40 * seg.p2.x + 150 << "," << 40 * seg.p2.y + 150
|
|
<< "' "
|
|
"style='fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:"
|
|
"0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:"
|
|
"1' "
|
|
"/>"
|
|
<< std::endl;
|
|
;
|
|
}
|
|
outs << "</svg>" << std::endl;
|
|
delete[] grid;
|
|
}
|
|
}
|