mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
71 lines
3.5 KiB
C++
71 lines
3.5 KiB
C++
/* -------------------------------------------------------------------------- *
|
|
* OpenMM *
|
|
* -------------------------------------------------------------------------- *
|
|
* This is part of the OpenMM molecular simulation toolkit. *
|
|
* See https://openmm.org/development. *
|
|
* *
|
|
* Portions copyright (c) 2018 Stanford University and the Authors. *
|
|
* Authors: Robert McGibbon *
|
|
* Contributors: *
|
|
* *
|
|
* Permission is hereby granted, free of charge, to any person obtaining a *
|
|
* copy of this software and associated documentation files (the "Software"), *
|
|
* to deal in the Software without restriction, including without limitation *
|
|
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
|
|
* and/or sell copies of the Software, and to permit persons to whom the *
|
|
* Software is furnished to do so, subject to the following conditions: *
|
|
* *
|
|
* The above copyright notice and this permission notice shall be included in *
|
|
* all copies or substantial portions of the Software. *
|
|
* *
|
|
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
|
|
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
|
|
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
|
|
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
|
|
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
|
|
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
|
|
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
|
|
* -------------------------------------------------------------------------- */
|
|
|
|
#include "openmm/internal/AssertionUtilities.h"
|
|
#include "openmm/internal/VectorExpression.h"
|
|
#include <iostream>
|
|
|
|
using namespace OpenMM;
|
|
using namespace std;
|
|
|
|
void verifyEvaluation(const string& expression, Vec3 expectedValue, Vec3 x=Vec3(), Vec3 y=Vec3()) {
|
|
map<string, Vec3> variables;
|
|
variables["x"] = x;
|
|
variables["y"] = y;
|
|
map<string, Lepton::CustomFunction*> customFunctions;
|
|
VectorExpression expr(expression, customFunctions);
|
|
Vec3 value = expr.evaluate(variables);
|
|
ASSERT_EQUAL_VEC(expectedValue, value, 1e-10);
|
|
}
|
|
|
|
void testExpressions() {
|
|
verifyEvaluation("5", Vec3(5, 5, 5));
|
|
verifyEvaluation("10*x", Vec3(50, 100, 150), Vec3(5, 10, 15));
|
|
verifyEvaluation("2*dot(x, 3)", Vec3(180, 180, 180), Vec3(5, 10, 15));
|
|
Vec3 a(1, 1.5, 2);
|
|
Vec3 b(3, -1, 4);
|
|
verifyEvaluation("cross(y, x)", b.cross(a), a, b);
|
|
verifyEvaluation("_x(x)", Vec3(a[0], a[0], a[0]), a);
|
|
verifyEvaluation("_y(x)", Vec3(a[1], a[1], a[1]), a);
|
|
verifyEvaluation("_z(x)", Vec3(a[2], a[2], a[2]), a);
|
|
verifyEvaluation("vector(x, 5, y)", Vec3(a[0], 5, b[2]), a, b);
|
|
}
|
|
|
|
int main(int argc, char* argv[]) {
|
|
try {
|
|
testExpressions();
|
|
}
|
|
catch(const exception& e) {
|
|
cout << "exception: " << e.what() << endl;
|
|
return 1;
|
|
}
|
|
cout << "Done" << endl;
|
|
return 0;
|
|
}
|