/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2016,2017,2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
{
// normal box
Matrix3x3 {{
- 8.0f, 0.0f, 0.0f,
- 0.0f, 3.4f, 0.0f,
- 0.0f, 0.0f, 2.0f
+ 8.0F, 0.0F, 0.0F,
+ 0.0F, 3.4F, 0.0F,
+ 0.0F, 0.0F, 2.0F
}},
// triclinic box
Matrix3x3 {{
- 7.0f, 0.0f, 0.0f,
- 0.0f, 4.1f, 0.0f,
- 3.5f, 2.0f, 12.2f
+ 7.0F, 0.0F, 0.0F,
+ 0.0F, 4.1F, 0.0F,
+ 3.5F, 2.0F, 12.2F
}},
};
//! Random charges
std::vector<real> const c_sampleChargesFull
{
- 4.95f, 3.11f, 3.97f, 1.08f, 2.09f, 1.1f, 4.13f, 3.31f, 2.8f, 5.83f, 5.09f, 6.1f, 2.86f, 0.24f, 5.76f, 5.19f, 0.72f
+ 4.95F, 3.11F, 3.97F, 1.08F, 2.09F, 1.1F, 4.13F, 3.31F, 2.8F, 5.83F, 5.09F, 6.1F, 2.86F, 0.24F, 5.76F, 5.19F, 0.72F
};
//! 1 charge
auto const c_sampleCharges1 = ChargesVector(c_sampleChargesFull).subArray(0, 1);
CoordinatesVector const c_sampleCoordinatesFull
{
{
- 5.59f, 1.37f, 0.95f
+ 5.59F, 1.37F, 0.95F
}, {
- 16.0f, 1.02f, 0.22f // 2 box lengths in x
+ 16.0F, 1.02F, 0.22F // 2 box lengths in x
}, {
- 0.034f, 1.65f, 0.22f
+ 0.034F, 1.65F, 0.22F
}, {
- 0.33f, 0.92f, 1.56f
+ 0.33F, 0.92F, 1.56F
}, {
- 1.16f, 0.75f, 0.39f
+ 1.16F, 0.75F, 0.39F
}, {
- 0.5f, 1.63f, 1.14f
+ 0.5F, 1.63F, 1.14F
}, {
- 16.0001f, 1.52f, 1.19f // > 2 box lengths in x
+ 16.0001F, 1.52F, 1.19F // > 2 box lengths in x
}, {
- 1.43f, 1.1f, 4.1f // > 2 box lengths in z
+ 1.43F, 1.1F, 4.1F // > 2 box lengths in z
}, {
- -1.08f, 1.19f, 0.08f // negative x
+ -1.08F, 1.19F, 0.08F // negative x
}, {
- 1.6f, 0.93f, 0.53f
+ 1.6F, 0.93F, 0.53F
}, {
- 1.32f, -1.48f, 0.16f // negative y
+ 1.32F, -1.48F, 0.16F // negative y
}, {
- 0.87f, 0.0f, 0.33f
+ 0.87F, 0.0F, 0.33F
}, {
- 0.95f, 7.7f, -0.48f // > 2 box lengths in y, negative z
+ 0.95F, 7.7F, -0.48F // > 2 box lengths in y, negative z
}, {
- 1.23f, 0.91f, 0.68f
+ 1.23F, 0.91F, 0.68F
}, {
- 0.19f, 1.45f, 0.94f
+ 0.19F, 1.45F, 0.94F
}, {
- 1.28f, 0.46f, 0.38f
+ 1.28F, 0.46F, 0.38F
}, {
- 1.21f, 0.23f, 1.0f
+ 1.21F, 0.23F, 1.0F
}
};
//! 1 coordinate vector