/* Valid input instances */
//! A couple of valid inputs for boxes.
-std::vector<Matrix3x3> const c_sampleBoxes
-{
+std::vector<Matrix3x3> const c_sampleBoxes{
// normal box
- Matrix3x3 {{
- 8.0F, 0.0F, 0.0F,
- 0.0F, 3.4F, 0.0F,
- 0.0F, 0.0F, 2.0F
- }},
+ Matrix3x3{ { 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
- }},
+ Matrix3x3{ { 7.0F, 0.0F, 0.0F, 0.0F, 4.1F, 0.0F, 3.5F, 2.0F, 12.2F } },
};
//! A couple of valid inputs for grid sizes
-std::vector<IVec> const c_sampleGridSizes
-{
- IVec {
- 16, 12, 14
- },
- IVec {
- 13, 15, 11
- }
-};
+std::vector<IVec> const c_sampleGridSizes{ IVec{ 16, 12, 14 }, IVec{ 13, 15, 11 } };
//! 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
-};
+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 };
//! All the input atom gridline indices
-std::vector<IVec> const c_sampleGridLineIndicesFull
-{
- IVec {
- 4, 2, 6
- },
- IVec {
- 1, 4, 10
- },
- IVec {
- 0, 6, 6
- },
- IVec {
- 0, 1, 4
- },
- IVec {
- 6, 3, 0
- },
- IVec {
- 7, 2, 2
- },
- IVec {
- 8, 3, 1
- },
- IVec {
- 4, 0, 3
- },
- IVec {
- 0, 0, 0
- },
- IVec {
- 8, 5, 8
- },
- IVec {
- 4, 4, 2
- },
- IVec {
- 7, 1, 7
- },
- IVec {
- 8, 5, 5
- },
- IVec {
- 2, 6, 5
- },
- IVec {
- 1, 6, 2
- },
- IVec {
- 7, 1, 8
- },
- IVec {
- 3, 5, 1
- },
+std::vector<IVec> const c_sampleGridLineIndicesFull{
+ IVec{ 4, 2, 6 }, IVec{ 1, 4, 10 }, IVec{ 0, 6, 6 }, IVec{ 0, 1, 4 }, IVec{ 6, 3, 0 },
+ IVec{ 7, 2, 2 }, IVec{ 8, 3, 1 }, IVec{ 4, 0, 3 }, IVec{ 0, 0, 0 }, IVec{ 8, 5, 8 },
+ IVec{ 4, 4, 2 }, IVec{ 7, 1, 7 }, IVec{ 8, 5, 5 }, IVec{ 2, 6, 5 }, IVec{ 1, 6, 2 },
+ IVec{ 7, 1, 8 }, IVec{ 3, 5, 1 },
};
// Spline values/derivatives below are also generated randomly, so they are bogus,
// but that should not affect the reproducibility, which we're after
//! A lot of bogus input spline values - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
-std::vector<real> const c_sampleSplineValuesFull
-{
- 0.12F, 0.81F, 0.29F, 0.22F, 0.13F, 0.19F, 0.12F, 0.8F, 0.44F, 0.38F, 0.32F, 0.36F, 0.27F, 0.11F, 0.17F, 0.94F, 0.07F, 0.9F, 0.98F, 0.96F, 0.07F, 0.94F, 0.77F, 0.24F, 0.84F, 0.16F, 0.77F, 0.57F, 0.52F, 0.27F, 0.39F, 0.45F, 0.6F, 0.59F, 0.44F, 0.91F, 0.97F, 0.43F, 0.24F, 0.52F, 0.73F, 0.55F, 0.99F, 0.39F, 0.97F, 0.35F, 0.1F, 0.68F, 0.19F, 0.1F, 0.77F, 0.2F, 0.43F, 0.69F, 0.76F, 0.32F, 0.31F, 0.94F, 0.53F, 0.6F, 0.93F, 0.57F, 0.94F, 0.88F, 0.75F, 0.77F, 0.91F, 0.72F, 0.07F, 0.78F, 0.09F, 0.02F, 0.48F, 0.97F, 0.89F, 0.39F, 0.48F, 0.19F, 0.02F, 0.92F, 0.8F, 0.41F, 0.53F, 0.32F, 0.38F, 0.58F, 0.36F, 0.46F, 0.92F, 0.91F, 0.01F, 0.86F, 0.54F, 0.86F, 0.94F, 0.37F, 0.35F, 0.81F, 0.89F, 0.48F,
- 0.34F, 0.18F, 0.11F, 0.02F, 0.87F, 0.95F, 0.66F, 0.67F, 0.38F, 0.45F, 0.04F, 0.94F, 0.54F, 0.76F, 0.58F, 0.83F, 0.31F, 0.73F, 0.71F, 0.06F, 0.35F, 0.32F, 0.35F, 0.61F, 0.27F, 0.98F, 0.83F, 0.11F, 0.3F, 0.42F, 0.95F, 0.69F, 0.58F, 0.29F, 0.1F, 0.68F, 0.94F, 0.62F, 0.51F, 0.47F, 0.04F, 0.47F, 0.34F, 0.71F, 0.52F, 0.19F, 0.69F, 0.5F, 0.59F, 0.05F, 0.74F, 0.11F, 0.4F, 0.81F, 0.24F, 0.53F, 0.71F, 0.07F, 0.17F, 0.41F, 0.23F, 0.78F, 0.27F, 0.1F, 0.71F, 0.36F, 0.67F, 0.6F, 0.94F, 0.69F, 0.19F, 0.58F, 0.68F, 0.5F, 0.62F, 0.38F, 0.29F, 0.44F, 0.04F, 0.89F, 0.0F, 0.76F, 0.22F, 0.16F, 0.08F, 0.62F, 0.51F, 0.62F, 0.83F, 0.72F, 0.96F, 0.99F, 0.4F, 0.79F, 0.83F, 0.21F, 0.43F, 0.32F, 0.44F, 0.72F,
- 0.21F, 0.4F, 0.93F, 0.07F, 0.11F, 0.41F, 0.24F, 0.04F, 0.36F, 0.15F, 0.92F, 0.08F, 0.99F, 0.35F, 0.42F, 0.7F, 0.17F, 0.39F, 0.69F, 0.0F, 0.86F, 0.89F, 0.59F, 0.81F, 0.77F, 0.15F, 0.89F, 0.17F, 0.76F, 0.67F, 0.58F, 0.78F, 0.26F, 0.19F, 0.69F, 0.18F, 0.46F, 0.6F, 0.69F, 0.23F, 0.34F, 0.3F, 0.64F, 0.34F, 0.6F, 0.99F, 0.69F, 0.57F, 0.75F, 0.07F, 0.36F, 0.75F, 0.81F, 0.8F, 0.42F, 0.09F, 0.94F, 0.66F, 0.35F, 0.67F, 0.34F, 0.66F, 0.02F, 0.47F, 0.78F, 0.21F, 0.02F, 0.18F, 0.42F, 0.2F, 0.46F, 0.34F, 0.4F, 0.46F, 0.96F, 0.86F, 0.25F, 0.25F, 0.22F, 0.37F, 0.59F, 0.19F, 0.45F, 0.61F, 0.04F, 0.71F, 0.77F, 0.51F, 0.77F, 0.15F, 0.78F, 0.36F, 0.62F, 0.24F, 0.86F, 0.2F, 0.77F, 0.08F, 0.09F, 0.3F,
- 0.0F, 0.6F, 0.99F, 0.69F,
+std::vector<real> const c_sampleSplineValuesFull{
+ 0.12F, 0.81F, 0.29F, 0.22F, 0.13F, 0.19F, 0.12F, 0.8F, 0.44F, 0.38F, 0.32F, 0.36F, 0.27F,
+ 0.11F, 0.17F, 0.94F, 0.07F, 0.9F, 0.98F, 0.96F, 0.07F, 0.94F, 0.77F, 0.24F, 0.84F, 0.16F,
+ 0.77F, 0.57F, 0.52F, 0.27F, 0.39F, 0.45F, 0.6F, 0.59F, 0.44F, 0.91F, 0.97F, 0.43F, 0.24F,
+ 0.52F, 0.73F, 0.55F, 0.99F, 0.39F, 0.97F, 0.35F, 0.1F, 0.68F, 0.19F, 0.1F, 0.77F, 0.2F,
+ 0.43F, 0.69F, 0.76F, 0.32F, 0.31F, 0.94F, 0.53F, 0.6F, 0.93F, 0.57F, 0.94F, 0.88F, 0.75F,
+ 0.77F, 0.91F, 0.72F, 0.07F, 0.78F, 0.09F, 0.02F, 0.48F, 0.97F, 0.89F, 0.39F, 0.48F, 0.19F,
+ 0.02F, 0.92F, 0.8F, 0.41F, 0.53F, 0.32F, 0.38F, 0.58F, 0.36F, 0.46F, 0.92F, 0.91F, 0.01F,
+ 0.86F, 0.54F, 0.86F, 0.94F, 0.37F, 0.35F, 0.81F, 0.89F, 0.48F, 0.34F, 0.18F, 0.11F, 0.02F,
+ 0.87F, 0.95F, 0.66F, 0.67F, 0.38F, 0.45F, 0.04F, 0.94F, 0.54F, 0.76F, 0.58F, 0.83F, 0.31F,
+ 0.73F, 0.71F, 0.06F, 0.35F, 0.32F, 0.35F, 0.61F, 0.27F, 0.98F, 0.83F, 0.11F, 0.3F, 0.42F,
+ 0.95F, 0.69F, 0.58F, 0.29F, 0.1F, 0.68F, 0.94F, 0.62F, 0.51F, 0.47F, 0.04F, 0.47F, 0.34F,
+ 0.71F, 0.52F, 0.19F, 0.69F, 0.5F, 0.59F, 0.05F, 0.74F, 0.11F, 0.4F, 0.81F, 0.24F, 0.53F,
+ 0.71F, 0.07F, 0.17F, 0.41F, 0.23F, 0.78F, 0.27F, 0.1F, 0.71F, 0.36F, 0.67F, 0.6F, 0.94F,
+ 0.69F, 0.19F, 0.58F, 0.68F, 0.5F, 0.62F, 0.38F, 0.29F, 0.44F, 0.04F, 0.89F, 0.0F, 0.76F,
+ 0.22F, 0.16F, 0.08F, 0.62F, 0.51F, 0.62F, 0.83F, 0.72F, 0.96F, 0.99F, 0.4F, 0.79F, 0.83F,
+ 0.21F, 0.43F, 0.32F, 0.44F, 0.72F, 0.21F, 0.4F, 0.93F, 0.07F, 0.11F, 0.41F, 0.24F, 0.04F,
+ 0.36F, 0.15F, 0.92F, 0.08F, 0.99F, 0.35F, 0.42F, 0.7F, 0.17F, 0.39F, 0.69F, 0.0F, 0.86F,
+ 0.89F, 0.59F, 0.81F, 0.77F, 0.15F, 0.89F, 0.17F, 0.76F, 0.67F, 0.58F, 0.78F, 0.26F, 0.19F,
+ 0.69F, 0.18F, 0.46F, 0.6F, 0.69F, 0.23F, 0.34F, 0.3F, 0.64F, 0.34F, 0.6F, 0.99F, 0.69F,
+ 0.57F, 0.75F, 0.07F, 0.36F, 0.75F, 0.81F, 0.8F, 0.42F, 0.09F, 0.94F, 0.66F, 0.35F, 0.67F,
+ 0.34F, 0.66F, 0.02F, 0.47F, 0.78F, 0.21F, 0.02F, 0.18F, 0.42F, 0.2F, 0.46F, 0.34F, 0.4F,
+ 0.46F, 0.96F, 0.86F, 0.25F, 0.25F, 0.22F, 0.37F, 0.59F, 0.19F, 0.45F, 0.61F, 0.04F, 0.71F,
+ 0.77F, 0.51F, 0.77F, 0.15F, 0.78F, 0.36F, 0.62F, 0.24F, 0.86F, 0.2F, 0.77F, 0.08F, 0.09F,
+ 0.3F, 0.0F, 0.6F, 0.99F, 0.69F,
};
//! A lot of bogus input spline derivatives - should have at list (max PME order = 5) * (DIM = 3) * (total unique atom number in all test cases = 16) values
-std::vector<real> const c_sampleSplineDerivativesFull
-{
- 0.82F, 0.88F, 0.83F, 0.11F, 0.93F, 0.32F, 0.71F, 0.37F, 0.69F, 0.88F, 0.11F, 0.38F, 0.25F, 0.5F, 0.36F, 0.81F, 0.78F, 0.31F, 0.66F, 0.32F, 0.27F, 0.35F, 0.53F, 0.83F, 0.08F, 0.08F, 0.94F, 0.71F, 0.65F, 0.24F, 0.13F, 0.01F, 0.33F, 0.65F, 0.24F, 0.53F, 0.45F, 0.84F, 0.33F, 0.97F, 0.31F, 0.7F, 0.03F, 0.31F, 0.41F, 0.76F, 0.12F, 0.3F, 0.57F, 0.65F, 0.87F, 0.99F, 0.42F, 0.97F, 0.32F, 0.39F, 0.73F, 0.23F, 0.03F, 0.67F, 0.97F, 0.57F, 0.42F, 0.38F, 0.54F, 0.17F, 0.53F, 0.54F, 0.18F, 0.8F, 0.76F, 0.13F, 0.29F, 0.83F, 0.77F, 0.56F, 0.4F, 0.87F, 0.36F, 0.18F, 0.59F, 0.04F, 0.05F, 0.61F, 0.26F, 0.91F, 0.62F, 0.16F, 0.89F, 0.23F, 0.26F, 0.59F, 0.33F, 0.2F, 0.49F, 0.41F, 0.25F, 0.4F, 0.16F, 0.83F,
- 0.44F, 0.82F, 0.21F, 0.95F, 0.14F, 0.8F, 0.37F, 0.31F, 0.41F, 0.53F, 0.15F, 0.85F, 0.78F, 0.17F, 0.92F, 0.03F, 0.13F, 0.2F, 0.03F, 0.33F, 0.87F, 0.38F, 0, 0.08F, 0.79F, 0.36F, 0.53F, 0.05F, 0.07F, 0.94F, 0.23F, 0.85F, 0.13F, 0.27F, 0.23F, 0.22F, 0.26F, 0.38F, 0.15F, 0.48F, 0.18F, 0.33F, 0.23F, 0.62F, 0.1F, 0.36F, 0.99F, 0.07F, 0.02F, 0.04F, 0.09F, 0.29F, 0.52F, 0.29F, 0.83F, 0.97F, 0.61F, 0.81F, 0.49F, 0.56F, 0.08F, 0.09F, 0.03F, 0.65F, 0.46F, 0.1F, 0.06F, 0.06F, 0.39F, 0.29F, 0.04F, 0.03F, 0.1F, 0.83F, 0.94F, 0.59F, 0.97F, 0.82F, 0.2F, 0.66F, 0.23F, 0.11F, 0.03F, 0.16F, 0.27F, 0.53F, 0.94F, 0.46F, 0.43F, 0.29F, 0.97F, 0.64F, 0.46F, 0.37F, 0.43F, 0.48F, 0.37F, 0.93F, 0.5F, 0.2F,
- 0.92F, 0.09F, 0.74F, 0.55F, 0.44F, 0.05F, 0.13F, 0.17F, 0.79F, 0.44F, 0.11F, 0.6F, 0.64F, 0.05F, 0.96F, 0.3F, 0.45F, 0.47F, 0.42F, 0.74F, 0.91F, 0.06F, 0.89F, 0.24F, 0.26F, 0.68F, 0.4F, 0.88F, 0.5F, 0.65F, 0.48F, 0.15F, 0.0F, 0.41F, 0.67F, 0.4F, 0.31F, 0.73F, 0.77F, 0.36F, 0.26F, 0.74F, 0.46F, 0.56F, 0.78F, 0.92F, 0.32F, 0.9F, 0.06F, 0.55F, 0.6F, 0.13F, 0.38F, 0.93F, 0.5F, 0.92F, 0.96F, 0.82F, 0.0F, 0.04F, 0.9F, 0.55F, 0.97F, 1.0F, 0.23F, 0.46F, 0.52F, 0.49F, 0.0F, 0.32F, 0.16F, 0.4F, 0.62F, 0.36F, 0.03F, 0.63F, 0.16F, 0.58F, 0.97F, 0.03F, 0.44F, 0.07F, 0.22F, 0.75F, 0.32F, 0.61F, 0.94F, 0.33F, 0.7F, 0.57F, 0.5F, 0.84F, 0.7F, 0.47F, 0.18F, 0.09F, 0.25F, 0.77F, 0.94F, 0.85F,
- 0.09F, 0.83F, 0.02F, 0.91F,
+std::vector<real> const c_sampleSplineDerivativesFull{
+ 0.82F, 0.88F, 0.83F, 0.11F, 0.93F, 0.32F, 0.71F, 0.37F, 0.69F, 0.88F, 0.11F, 0.38F, 0.25F,
+ 0.5F, 0.36F, 0.81F, 0.78F, 0.31F, 0.66F, 0.32F, 0.27F, 0.35F, 0.53F, 0.83F, 0.08F, 0.08F,
+ 0.94F, 0.71F, 0.65F, 0.24F, 0.13F, 0.01F, 0.33F, 0.65F, 0.24F, 0.53F, 0.45F, 0.84F, 0.33F,
+ 0.97F, 0.31F, 0.7F, 0.03F, 0.31F, 0.41F, 0.76F, 0.12F, 0.3F, 0.57F, 0.65F, 0.87F, 0.99F,
+ 0.42F, 0.97F, 0.32F, 0.39F, 0.73F, 0.23F, 0.03F, 0.67F, 0.97F, 0.57F, 0.42F, 0.38F, 0.54F,
+ 0.17F, 0.53F, 0.54F, 0.18F, 0.8F, 0.76F, 0.13F, 0.29F, 0.83F, 0.77F, 0.56F, 0.4F, 0.87F,
+ 0.36F, 0.18F, 0.59F, 0.04F, 0.05F, 0.61F, 0.26F, 0.91F, 0.62F, 0.16F, 0.89F, 0.23F, 0.26F,
+ 0.59F, 0.33F, 0.2F, 0.49F, 0.41F, 0.25F, 0.4F, 0.16F, 0.83F, 0.44F, 0.82F, 0.21F, 0.95F,
+ 0.14F, 0.8F, 0.37F, 0.31F, 0.41F, 0.53F, 0.15F, 0.85F, 0.78F, 0.17F, 0.92F, 0.03F, 0.13F,
+ 0.2F, 0.03F, 0.33F, 0.87F, 0.38F, 0, 0.08F, 0.79F, 0.36F, 0.53F, 0.05F, 0.07F, 0.94F,
+ 0.23F, 0.85F, 0.13F, 0.27F, 0.23F, 0.22F, 0.26F, 0.38F, 0.15F, 0.48F, 0.18F, 0.33F, 0.23F,
+ 0.62F, 0.1F, 0.36F, 0.99F, 0.07F, 0.02F, 0.04F, 0.09F, 0.29F, 0.52F, 0.29F, 0.83F, 0.97F,
+ 0.61F, 0.81F, 0.49F, 0.56F, 0.08F, 0.09F, 0.03F, 0.65F, 0.46F, 0.1F, 0.06F, 0.06F, 0.39F,
+ 0.29F, 0.04F, 0.03F, 0.1F, 0.83F, 0.94F, 0.59F, 0.97F, 0.82F, 0.2F, 0.66F, 0.23F, 0.11F,
+ 0.03F, 0.16F, 0.27F, 0.53F, 0.94F, 0.46F, 0.43F, 0.29F, 0.97F, 0.64F, 0.46F, 0.37F, 0.43F,
+ 0.48F, 0.37F, 0.93F, 0.5F, 0.2F, 0.92F, 0.09F, 0.74F, 0.55F, 0.44F, 0.05F, 0.13F, 0.17F,
+ 0.79F, 0.44F, 0.11F, 0.6F, 0.64F, 0.05F, 0.96F, 0.3F, 0.45F, 0.47F, 0.42F, 0.74F, 0.91F,
+ 0.06F, 0.89F, 0.24F, 0.26F, 0.68F, 0.4F, 0.88F, 0.5F, 0.65F, 0.48F, 0.15F, 0.0F, 0.41F,
+ 0.67F, 0.4F, 0.31F, 0.73F, 0.77F, 0.36F, 0.26F, 0.74F, 0.46F, 0.56F, 0.78F, 0.92F, 0.32F,
+ 0.9F, 0.06F, 0.55F, 0.6F, 0.13F, 0.38F, 0.93F, 0.5F, 0.92F, 0.96F, 0.82F, 0.0F, 0.04F,
+ 0.9F, 0.55F, 0.97F, 1.0F, 0.23F, 0.46F, 0.52F, 0.49F, 0.0F, 0.32F, 0.16F, 0.4F, 0.62F,
+ 0.36F, 0.03F, 0.63F, 0.16F, 0.58F, 0.97F, 0.03F, 0.44F, 0.07F, 0.22F, 0.75F, 0.32F, 0.61F,
+ 0.94F, 0.33F, 0.7F, 0.57F, 0.5F, 0.84F, 0.7F, 0.47F, 0.18F, 0.09F, 0.25F, 0.77F, 0.94F,
+ 0.85F, 0.09F, 0.83F, 0.02F, 0.91F,
};
//! 2 c_sample grids - only non-zero values have to be listed
-std::vector<SparseRealGridValuesInput> const c_sampleGrids
-{
- SparseRealGridValuesInput {{
- IVec {
- 0, 0, 0
- }, 3.5F
- }, {
- IVec {
- 7, 0, 0
- }, -2.5F
- },
- {
- IVec {
- 3, 5, 7
- }, -0.006F
- }, {
- IVec {
- 1, 6, 7
- }, -2.76F
- }, {
- IVec {
- 3, 1, 2
- }, 0.6F
- }, {
- IVec {
- 6, 2, 4
- }, 7.1F
- }, {
- IVec {
- 4, 5, 6
- }, 4.1F
- }, {
- IVec {
- 4, 4, 6
- }, -3.7F
- }, },
- SparseRealGridValuesInput {{
- IVec {
- 0, 4, 0
- }, 6.F
- }, {
- IVec {
- 4, 2, 7
- }, 13.76F
- }, {
- IVec {
- 0, 6, 7
- }, 3.6F
- }, {
- IVec {
- 3, 2, 8
- }, 0.61F
- },
- {
- IVec {
- 5, 4, 3
- }, 2.1F
- },
- {
- IVec {
- 2, 5, 10
- }, 3.6F
- }, {
- IVec {
- 5, 3, 6
- }, 2.1F
- }, {
- IVec {
- 6, 6, 6
- }, 6.1F
- }, }
-};
+std::vector<SparseRealGridValuesInput> const c_sampleGrids{ SparseRealGridValuesInput{
+ { IVec{ 0, 0, 0 }, 3.5F },
+ { IVec{ 7, 0, 0 }, -2.5F },
+ { IVec{ 3, 5, 7 }, -0.006F },
+ { IVec{ 1, 6, 7 }, -2.76F },
+ { IVec{ 3, 1, 2 }, 0.6F },
+ { IVec{ 6, 2, 4 }, 7.1F },
+ { IVec{ 4, 5, 6 }, 4.1F },
+ { IVec{ 4, 4, 6 }, -3.7F },
+ },
+ SparseRealGridValuesInput{
+ { IVec{ 0, 4, 0 }, 6.F },
+ { IVec{ 4, 2, 7 }, 13.76F },
+ { IVec{ 0, 6, 7 }, 3.6F },
+ { IVec{ 3, 2, 8 }, 0.61F },
+ { IVec{ 5, 4, 3 }, 2.1F },
+ { IVec{ 2, 5, 10 }, 3.6F },
+ { IVec{ 5, 3, 6 }, 2.1F },
+ { IVec{ 6, 6, 6 }, 6.1F },
+ } };
//! Input forces for reduction
-std::vector<RVec> const c_sampleForcesFull {
- RVec {
- 0.02F, 0.87F, 0.95F
- }, RVec {
- 0.66F, 0.67F, 0.38F
- }, RVec {
- 0.45F, 0.04F, 0.94F
- }, RVec {
- 0.54F, 0.76F, 0.58F
- },
- RVec {
- 0.83F, 0.31F, 0.73F
- }, RVec {
- 0.71F, 0.06F, 0.35F
- }, RVec {
- 0.32F, 0.35F, 0.61F
- }, RVec {
- 0.27F, 0.98F, 0.83F
- },
- RVec {
- 0.11F, 0.3F, 0.42F
- }, RVec {
- 0.95F, 0.69F, 0.58F
- }, RVec {
- 0.29F, 0.1F, 0.68F
- }, RVec {
- 0.94F, 0.62F, 0.51F
- },
- RVec {
- 0.47F, 0.04F, 0.47F
- }, RVec {
- 0.34F, 0.71F, 0.52F
- }
+std::vector<RVec> const c_sampleForcesFull{
+ RVec{ 0.02F, 0.87F, 0.95F }, RVec{ 0.66F, 0.67F, 0.38F }, RVec{ 0.45F, 0.04F, 0.94F },
+ RVec{ 0.54F, 0.76F, 0.58F }, RVec{ 0.83F, 0.31F, 0.73F }, RVec{ 0.71F, 0.06F, 0.35F },
+ RVec{ 0.32F, 0.35F, 0.61F }, RVec{ 0.27F, 0.98F, 0.83F }, RVec{ 0.11F, 0.3F, 0.42F },
+ RVec{ 0.95F, 0.69F, 0.58F }, RVec{ 0.29F, 0.1F, 0.68F }, RVec{ 0.94F, 0.62F, 0.51F },
+ RVec{ 0.47F, 0.04F, 0.47F }, RVec{ 0.34F, 0.71F, 0.52F }
};
//! PME orders to test
-std::vector<int> const pmeOrders {
- 3, 4, 5
-};
+std::vector<int> const pmeOrders{ 3, 4, 5 };
//! Atom counts to test
-std::vector<size_t> const atomCounts {
- 1, 2, 13
-};
+std::vector<size_t> const atomCounts{ 1, 2, 13 };
/* Helper structures for test input */
struct AtomSizedData
{
//! Gridline indices
- GridLineIndicesVector gridLineIndices;
+ GridLineIndicesVector gridLineIndices;
//! Charges
- ChargesVector charges;
+ ChargesVector charges;
//! Coordinates
- CoordinatesVector coordinates;
+ CoordinatesVector coordinates;
//! Spline data for different orders
std::map<int, AtomAndPmeOrderSizedData> splineDataByPmeOrder;
};
//! A range of the test input data sets, uniquely identified by the atom count
typedef std::map<size_t, AtomSizedData> InputDataByAtomCount;
-/*! \brief Convenience typedef of the test input parameters - unit cell box, PME interpolation order, grid dimensions,
- * grid values, overwriting/reducing the input forces, atom count.
+/*! \brief Convenience typedef of the test input parameters - unit cell box, PME interpolation
+ * order, grid dimensions, grid values, overwriting/reducing the input forces, atom count.
*
- * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta values, atom charges -
- * is looked up in the inputAtomDataSets_ test fixture variable.
+ * The rest of the atom-related input data - gridline indices, spline theta values, spline dtheta
+ * values, atom charges - is looked up in the inputAtomDataSets_ test fixture variable.
*/
typedef std::tuple<Matrix3x3, int, IVec, SparseRealGridValuesInput, PmeForceOutputHandling, size_t> GatherInputParameters;
//! Test fixture
class PmeGatherTest : public ::testing::TestWithParam<GatherInputParameters>
{
- private:
- //! Storage of all the input atom datasets
- static InputDataByAtomCount s_inputAtomDataSets_;
-
- public:
- PmeGatherTest() = default;
- //! Sets the input atom data references once
- static void SetUpTestCase()
+private:
+ //! Storage of all the input atom datasets
+ static InputDataByAtomCount s_inputAtomDataSets_;
+
+public:
+ PmeGatherTest() = default;
+ //! Sets the input atom data references once
+ static void SetUpTestCase()
+ {
+ size_t start = 0;
+ for (auto atomCount : atomCounts)
{
- size_t start = 0;
- for (auto atomCount : atomCounts)
+ AtomSizedData atomData;
+ atomData.gridLineIndices =
+ GridLineIndicesVector(c_sampleGridLineIndicesFull).subArray(start, atomCount);
+ atomData.charges = ChargesVector(c_sampleChargesFull).subArray(start, atomCount);
+ start += atomCount;
+ atomData.coordinates.resize(atomCount, RVec{ 1e6, 1e7, -1e8 });
+ /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
+ for (auto pmeOrder : pmeOrders)
{
- AtomSizedData atomData;
- atomData.gridLineIndices = GridLineIndicesVector(c_sampleGridLineIndicesFull).subArray(start, atomCount);
- atomData.charges = ChargesVector(c_sampleChargesFull).subArray(start, atomCount);
- start += atomCount;
- atomData.coordinates.resize(atomCount, RVec {1e6, 1e7, -1e8});
- /* The coordinates are intentionally bogus in this test - only the size matters; the gridline indices are fed directly as inputs */
- for (auto pmeOrder : pmeOrders)
+ AtomAndPmeOrderSizedData splineData;
+ const size_t dimSize = atomCount * pmeOrder;
+ for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
{
- AtomAndPmeOrderSizedData splineData;
- const size_t dimSize = atomCount * pmeOrder;
- for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
- {
- splineData.splineValues[dimIndex] = SplineParamsDimVector(c_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
- splineData.splineDerivatives[dimIndex] = SplineParamsDimVector(c_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
- }
- atomData.splineDataByPmeOrder[pmeOrder] = splineData;
+ splineData.splineValues[dimIndex] =
+ SplineParamsDimVector(c_sampleSplineValuesFull).subArray(dimIndex * dimSize, dimSize);
+ splineData.splineDerivatives[dimIndex] =
+ SplineParamsDimVector(c_sampleSplineDerivativesFull).subArray(dimIndex * dimSize, dimSize);
}
- s_inputAtomDataSets_[atomCount] = atomData;
+ atomData.splineDataByPmeOrder[pmeOrder] = splineData;
}
+ s_inputAtomDataSets_[atomCount] = atomData;
}
- //! The test
- void runTest()
+ }
+ //! The test
+ void runTest()
+ {
+ /* Getting the input */
+ Matrix3x3 box;
+ int pmeOrder;
+ IVec gridSize;
+ size_t atomCount;
+ SparseRealGridValuesInput nonZeroGridValues;
+ PmeForceOutputHandling inputForceTreatment;
+ std::tie(box, pmeOrder, gridSize, nonZeroGridValues, inputForceTreatment, atomCount) = GetParam();
+ auto inputAtomData = s_inputAtomDataSets_[atomCount];
+ auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
+
+ /* Storing the input where it's needed, running the test */
+ t_inputrec inputRec;
+ inputRec.nkx = gridSize[XX];
+ inputRec.nky = gridSize[YY];
+ inputRec.nkz = gridSize[ZZ];
+ inputRec.pme_order = pmeOrder;
+ inputRec.coulombtype = eelPME;
+ inputRec.epsilon_r = 1.0;
+
+ TestReferenceData refData;
+ for (const auto& context : getPmeTestEnv()->getHardwareContexts())
{
- /* Getting the input */
- Matrix3x3 box;
- int pmeOrder;
- IVec gridSize;
- size_t atomCount;
- SparseRealGridValuesInput nonZeroGridValues;
- PmeForceOutputHandling inputForceTreatment;
- std::tie(box, pmeOrder, gridSize, nonZeroGridValues, inputForceTreatment, atomCount) = GetParam();
- auto inputAtomData = s_inputAtomDataSets_[atomCount];
- auto inputAtomSplineData = inputAtomData.splineDataByPmeOrder[pmeOrder];
-
- /* Storing the input where it's needed, running the test */
- t_inputrec inputRec;
- inputRec.nkx = gridSize[XX];
- inputRec.nky = gridSize[YY];
- inputRec.nkz = gridSize[ZZ];
- inputRec.pme_order = pmeOrder;
- inputRec.coulombtype = eelPME;
- inputRec.epsilon_r = 1.0;
-
- TestReferenceData refData;
- for (const auto &context : getPmeTestEnv()->getHardwareContexts())
+ CodePath codePath = context->getCodePath();
+ const bool supportedInput =
+ pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
+ if (!supportedInput)
{
- CodePath codePath = context->getCodePath();
- const bool supportedInput = pmeSupportsInputForMode(*getPmeTestEnv()->hwinfo(), &inputRec, codePath);
- if (!supportedInput)
- {
- /* Testing the failure for the unsupported input */
- EXPECT_THROW(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, box), NotImplementedError);
- continue;
- }
-
- /* Describing the test uniquely */
- SCOPED_TRACE(formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
- ", order %d, %zu atoms, %s",
- codePathToString(codePath), context->getDescription().c_str(),
- gridSize[XX], gridSize[YY], gridSize[ZZ],
- pmeOrder,
- atomCount,
- (inputForceTreatment == PmeForceOutputHandling::ReduceWithInput) ? "with reduction" : "without reduction"
- ));
-
- PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec, codePath, context->getDeviceInfo(), context->getPmeGpuProgram(), box);
- std::unique_ptr<StatePropagatorDataGpu> stateGpu = (codePath == CodePath::GPU) ? makeStatePropagatorDataGpu(*pmeSafe.get()) : nullptr;
-
- pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, inputAtomData.coordinates, inputAtomData.charges);
+ /* Testing the failure for the unsupported input */
+ EXPECT_THROW(pmeInitWrapper(&inputRec, codePath, nullptr, nullptr, box), NotImplementedError);
+ continue;
+ }
- /* Setting some more inputs */
- pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
- pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
- for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
- {
- pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex], PmeSplineDataType::Values, dimIndex);
- pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex], PmeSplineDataType::Derivatives, dimIndex);
- }
+ /* Describing the test uniquely */
+ SCOPED_TRACE(
+ formatString("Testing force gathering with %s %sfor PME grid size %d %d %d"
+ ", order %d, %zu atoms, %s",
+ codePathToString(codePath), context->getDescription().c_str(),
+ gridSize[XX], gridSize[YY], gridSize[ZZ], pmeOrder, atomCount,
+ (inputForceTreatment == PmeForceOutputHandling::ReduceWithInput)
+ ? "with reduction"
+ : "without reduction"));
+
+ PmeSafePointer pmeSafe = pmeInitWrapper(&inputRec, codePath, context->getDeviceInfo(),
+ context->getPmeGpuProgram(), box);
+ std::unique_ptr<StatePropagatorDataGpu> stateGpu =
+ (codePath == CodePath::GPU) ? makeStatePropagatorDataGpu(*pmeSafe.get()) : nullptr;
+
+ pmeInitAtoms(pmeSafe.get(), stateGpu.get(), codePath, inputAtomData.coordinates,
+ inputAtomData.charges);
+
+ /* Setting some more inputs */
+ pmeSetRealGrid(pmeSafe.get(), codePath, nonZeroGridValues);
+ pmeSetGridLineIndices(pmeSafe.get(), codePath, inputAtomData.gridLineIndices);
+ for (int dimIndex = 0; dimIndex < DIM; dimIndex++)
+ {
+ pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineValues[dimIndex],
+ PmeSplineDataType::Values, dimIndex);
+ pmeSetSplineData(pmeSafe.get(), codePath, inputAtomSplineData.splineDerivatives[dimIndex],
+ PmeSplineDataType::Derivatives, dimIndex);
+ }
- /* Explicitly copying the sample forces to be able to modify them */
- auto inputForcesFull(c_sampleForcesFull);
- GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
- auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
+ /* Explicitly copying the sample forces to be able to modify them */
+ auto inputForcesFull(c_sampleForcesFull);
+ GMX_RELEASE_ASSERT(inputForcesFull.size() >= atomCount, "Bad input forces size");
+ auto forces = ForcesVector(inputForcesFull).subArray(0, atomCount);
- /* Running the force gathering itself */
- pmePerformGather(pmeSafe.get(), codePath, inputForceTreatment, forces);
- pmeFinalizeTest(pmeSafe.get(), codePath);
+ /* Running the force gathering itself */
+ pmePerformGather(pmeSafe.get(), codePath, inputForceTreatment, forces);
+ pmeFinalizeTest(pmeSafe.get(), codePath);
- /* Check the output forces correctness */
- TestReferenceChecker forceChecker(refData.rootChecker());
- const auto ulpTolerance = 3 * pmeOrder;
- forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
- forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
- }
+ /* Check the output forces correctness */
+ TestReferenceChecker forceChecker(refData.rootChecker());
+ const auto ulpTolerance = 3 * pmeOrder;
+ forceChecker.setDefaultTolerance(relativeToleranceAsUlp(1.0, ulpTolerance));
+ forceChecker.checkSequence(forces.begin(), forces.end(), "Forces");
}
+ }
};
// An instance of static atom data
}
//! Instantiation of the PME gathering test
-INSTANTIATE_TEST_CASE_P(SaneInput, PmeGatherTest, ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
- ::testing::ValuesIn(pmeOrders),
- ::testing::ValuesIn(c_sampleGridSizes),
- ::testing::ValuesIn(c_sampleGrids),
- ::testing::Values(PmeForceOutputHandling::Set, PmeForceOutputHandling::ReduceWithInput),
- ::testing::ValuesIn(atomCounts)));
-
-} // namespace
-} // namespace test
-} // namespace gmx
+INSTANTIATE_TEST_CASE_P(SaneInput,
+ PmeGatherTest,
+ ::testing::Combine(::testing::ValuesIn(c_sampleBoxes),
+ ::testing::ValuesIn(pmeOrders),
+ ::testing::ValuesIn(c_sampleGridSizes),
+ ::testing::ValuesIn(c_sampleGrids),
+ ::testing::Values(PmeForceOutputHandling::Set,
+ PmeForceOutputHandling::ReduceWithInput),
+ ::testing::ValuesIn(atomCounts)));
+
+} // namespace
+} // namespace test
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff