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Proper spline coefficient calculation for AIREBO

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This commit is contained in:
Markus Hoehnerbach
2017-06-29 15:50:54 +02:00
parent d0a397d6cb
commit 769870cfc9
2 changed files with 332 additions and 0 deletions
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src/MANYBODY/pair_airebo.cpp
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@ -4066,6 +4066,276 @@ double PairAIREBO::Sptricubic(double x, double y, double z,
return f;
}
/* ----------------------------------------------------------------------
spline coefficient matrix python script
-------------------------------------------------------------------------
import numpy as np
import numpy.linalg as lin
# Generate all the derivatives that are spline conditions
# Ordered such that df / dx_i / d_xj i < j.
# Gives the derivatives at which the spline's values are prescribed.
def generate_derivs(n):
def generate_derivs_order(n, m):
if m == 0:
return [tuple()]
if m == 1:
return [tuple([i]) for i in range(n)]
rec = generate_derivs_order(n, m - 1)
return [tuple([i]+list(j)) for i in range(n) for j in rec if j[0] > i]
ret = []
m = 0
while m <= n:
ret += generate_derivs_order(n, m)
m += 1
return ret
# Generate all the points in an n-dimensional unit cube.
# Gives the points at which the spline's values are prescribed.
def generate_points(n):
if n == 1:
return [(0,), (1,)]
rec = generate_points(n - 1)
return [tuple([j]+list(i)) for j in range(2) for i in rec]
# Generate all the coefficients in the order later expected.
def generate_coeffs(n):
if n == 1:
return [tuple([i]) for i in range(4)] # cubic
rec = generate_coeffs(n-1)
return [tuple([i]+list(j)) for i in range(4) for j in rec]
# Evaluate the `deriv`'s derivative at `point` symbolically
# with respect to the coefficients `coeffs`.
def eval_at(n, coeffs, deriv, point):
def eval_single(order, value, the_deriv):
if the_deriv:
if order == 0:
return 0
if order == 1:
return 1
return order * value
else:
if order == 0:
return 1
else:
return value
result = {}
for c in coeffs:
result[c] = 1
for i in range(n):
result[c] *= eval_single(c[i], point[i], i in deriv)
return result
# Build the matrix transforming prescribed values to coefficients.
def get_matrix(n):
coeffs = generate_coeffs(n)
points = generate_points(n)
derivs = generate_derivs(n)
assert(len(coeffs) == len(points)*len(derivs))
i = 0
A = np.zeros((len(coeffs), len(points)*len(derivs)))
for d in derivs:
for p in points:
coeff = eval_at(n, coeffs, d, p)
for j, c in enumerate(coeffs):
A[i, j] = coeff[c]
i += 1
return lin.inv(A)
# Output the first k values with padding n from A.
def output_matrix(n, k, A):
print('\n'.join([''.join([("%{}d,".format(n+1)) % i for i in j[:k]]) for j in A]))
*/
/* ----------------------------------------------------------------------
tricubic spline coefficient calculation
------------------------------------------------------------------------- */
void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
char dir) {
int rowOuterL = 16, rowInnerL = 1, colL;
if (dir == 'R') {
rowOuterL = 4;
colL = 16;
} else if (dir == 'M') {
colL = 4;
} else if (dir == 'L') {
rowInnerL = 4;
colL = 1;
}
double binomial[5] = {1, 1, 2, 6};
for (int rowOuter = 0; rowOuter < 4; rowOuter++) {
for (int rowInner = 0; rowInner < 4; rowInner++) {
for (int col = 0; col < 4; col++) {
double acc = 0;
for (int k = col; k < 4; k++) {
acc += dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * k]
* pow(wid, -k) * pow(-lo, k - col) * binomial[k] / binomial[col]
/ binomial[k - col];
}
dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * col] = acc;
}
}
}
}
void PairAIREBO::Sptricubic_patch_coeffs(
double xmin, double xmax, double ymin, double ymax, double zmin, double zmax,
double * y, double * y1, double * y2, double * y3, double * dl
) {
const double C_inv[64][32] = {
// output_matrix(2, 8*4, get_matrix(3))
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0,
-3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2, -1, 0, 0, 0, 0, 0, 0,
2, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, 0, 3, 0, 0, 0, 0, 0,
9, -9, -9, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, -6, 3, -3, 0, 0, 0, 0, 6, 3, -6, -3, 0, 0, 0, 0,
-6, 6, 6, -6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, 4, -2, 2, 0, 0, 0, 0, -3, -3, 3, 3, 0, 0, 0, 0,
2, 0, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, -2, 0, 0, 0, 0, 0,
-6, 6, 6, -6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, 3, -3, 3, 0, 0, 0, 0, -4, -2, 4, 2, 0, 0, 0, 0,
4, -4, -4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, -2, 2, -2, 0, 0, 0, 0, 2, 2, -2, -2, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, -3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 2, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, -3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 9, -9, -9, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, -6, 6, 6, -6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 2, 0, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, -6, 6, 6, -6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 4, -4, -4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-3, 0, 0, 0, 3, 0, 0, 0, -2, 0, 0, 0, -1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, 0, 0, 0, 3, 0, 0, 0,
9, -9, 0, 0, -9, 9, 0, 0, 6, -6, 0, 0, 3, -3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 3, 0, 0, -6, -3, 0, 0,
-6, 6, 0, 0, 6, -6, 0, 0, -4, 4, 0, 0, -2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, -3, 0, 0, 3, 3, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3, 0, 0, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9, -9, 0, 0, -9, 9, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6, 6, 0, 0, 6, -6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
9, 0, -9, 0, -9, 0, 9, 0, 6, 0, -6, 0, 3, 0, -3, 0, 6, 0, 3, 0, -6, 0, -3, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9, 0, -9, 0, -9, 0, 9, 0,
-27, 27, 27,-27, 27,-27,-27, 27,-18, 18, 18,-18, -9, 9, 9, -9,-18, 18, -9, 9, 18,-18, 9, -9,-18, -9, 18, 9, 18, 9,-18, -9,
18,-18,-18, 18,-18, 18, 18,-18, 12,-12,-12, 12, 6, -6, -6, 6, 12,-12, 6, -6,-12, 12, -6, 6, 9, 9, -9, -9, -9, -9, 9, 9,
-6, 0, 6, 0, 6, 0, -6, 0, -4, 0, 4, 0, -2, 0, 2, 0, -3, 0, -3, 0, 3, 0, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6, 0, 6, 0, 6, 0, -6, 0,
18,-18,-18, 18,-18, 18, 18,-18, 12,-12,-12, 12, 6, -6, -6, 6, 9, -9, 9, -9, -9, 9, -9, 9, 12, 6,-12, -6,-12, -6, 12, 6,
-12, 12, 12,-12, 12,-12,-12, 12, -8, 8, 8, -8, -4, 4, 4, -4, -6, 6, -6, 6, 6, -6, 6, -6, -6, -6, 6, 6, 6, 6, -6, -6,
2, 0, 0, 0, -2, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, -2, 0, 0, 0,
-6, 6, 0, 0, 6, -6, 0, 0, -3, 3, 0, 0, -3, 3, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4, -2, 0, 0, 4, 2, 0, 0,
4, -4, 0, 0, -4, 4, 0, 0, 2, -2, 0, 0, 2, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 2, 0, 0, -2, -2, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6, 6, 0, 0, 6, -6, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, -4, 0, 0, -4, 4, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
-6, 0, 6, 0, 6, 0, -6, 0, -3, 0, 3, 0, -3, 0, 3, 0, -4, 0, -2, 0, 4, 0, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6, 0, 6, 0, 6, 0, -6, 0,
18,-18,-18, 18,-18, 18, 18,-18, 9, -9, -9, 9, 9, -9, -9, 9, 12,-12, 6, -6,-12, 12, -6, 6, 12, 6,-12, -6,-12, -6, 12, 6,
-12, 12, 12,-12, 12,-12,-12, 12, -6, 6, 6, -6, -6, 6, 6, -6, -8, 8, -4, 4, 8, -8, 4, -4, -6, -6, 6, 6, 6, 6, -6, -6,
4, 0, -4, 0, -4, 0, 4, 0, 2, 0, -2, 0, 2, 0, -2, 0, 2, 0, 2, 0, -2, 0, -2, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, -4, 0, -4, 0, 4, 0,
-12, 12, 12,-12, 12,-12,-12, 12, -6, 6, 6, -6, -6, 6, 6, -6, -6, 6, -6, 6, 6, -6, 6, -6, -8, -4, 8, 4, 8, 4, -8, -4,
8, -8, -8, 8, -8, 8, 8, -8, 4, -4, -4, 4, 4, -4, -4, 4, 4, -4, 4, -4, -4, 4, -4, 4, 4, 4, -4, -4, -4, -4, 4, 4,
};
double dx = xmax - xmin;
double dy = ymax - ymin;
double dz = zmax - zmin;
double x[32];
for (int i = 0; i < 8; i++) {
x[i+0*8] = y[i];
x[i+1*8] = y1[i] * dx;
x[i+2*8] = y2[i] * dy;
x[i+3*8] = y3[i] * dz;
}
for (int i = 0; i < 64; i++) {
dl[i] = 0;
for (int k = 0; k < 32; k++) {
dl[i] += x[k] * C_inv[i][k];
}
}
Sptricubic_patch_adjust(dl, dx, xmin, 'R');
Sptricubic_patch_adjust(dl, dy, ymin, 'M');
Sptricubic_patch_adjust(dl, dz, zmin, 'L');
}
/* ----------------------------------------------------------------------
bicubic spline coefficient calculation
------------------------------------------------------------------------- */
void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
char dir) {
int rowL = dir == 'R' ? 1 : 4;
int colL = dir == 'L' ? 1 : 4;
double binomial[5] = {1, 1, 2, 6};
for (int row = 0; row < 4; row++) {
for (int col = 0; col < 4; col++) {
double acc = 0;
for (int k = col; k < 4; k++) {
acc += dl[rowL * row + colL * k] * pow(wid, -k) * pow(-lo, k - col)
* binomial[k] / binomial[col] / binomial[k - col];
}
dl[rowL * row + colL * col] = acc;
}
}
}
void PairAIREBO::Spbicubic_patch_coeffs(
double xmin, double xmax, double ymin, double ymax, double * y,
double * y1, double * y2, double * dl
) {
const double C_inv[16][12] = {
// output_matrix(1, 4*3, get_matrix(2))
1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0,
-3, 3, 0, 0, 0, 0, 0, 0,-2,-1, 0, 0,
2,-2, 0, 0, 0, 0, 0, 0, 1, 1, 0, 0,
0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0,-3, 3, 0, 0, 0, 0, 0, 0,
0, 0, 0, 0, 2,-2, 0, 0, 0, 0, 0, 0,
-3, 0, 3, 0,-2, 0,-1, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0,-3, 0, 3, 0,
9,-9,-9, 9, 6,-6, 3,-3, 6, 3,-6,-3,
-6, 6, 6,-6,-4, 4,-2, 2,-3,-3, 3, 3,
2, 0,-2, 0, 1, 0, 1, 0, 0, 0, 0, 0,
0, 0, 0, 0, 0, 0, 0, 0, 2, 0,-2, 0,
-6, 6, 6,-6,-3, 3,-3, 3,-4,-2, 4, 2,
4,-4,-4, 4, 2,-2, 2,-2, 2, 2,-2,-2,
};
double dx = xmax - xmin;
double dy = ymax - ymin;
double x[12];
for (int i = 0; i < 4; i++) {
x[i+0*4] = y[i];
x[i+1*4] = y1[i] * dx;
x[i+2*4] = y2[i] * dy;
}
for (int i = 0; i < 16; i++) {
dl[i] = 0;
for (int k = 0; k < 12; k++) {
dl[i] += x[k] * C_inv[i][k];
}
}
Spbicubic_patch_adjust(dl, dx, xmin, 'R');
Spbicubic_patch_adjust(dl, dy, ymin, 'L');
}
/* ----------------------------------------------------------------------
initialize spline knot values
------------------------------------------------------------------------- */
@ -4107,6 +4377,22 @@ void PairAIREBO::spline_init()
PCHf[2][1] = -0.300529172;
PCHf[3][0] = -0.307584705;
for (int nH = 0; nH < 4; nH++) {
for (int nC = 0; nC < 4; nC++) {
double y[4] = {0}, y1[4] = {0}, y2[4] = {0};
y[0] = PCCf[nC][nH];
y[1] = PCCf[nC][nH+1];
y[2] = PCCf[nC+1][nH];
y[3] = PCCf[nC+1][nH+1];
Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCC[nC][nH][0]);
y[0] = PCHf[nC][nH];
y[1] = PCHf[nC][nH+1];
y[2] = PCHf[nC+1][nH];
y[3] = PCHf[nC+1][nH+1];
Spbicubic_patch_coeffs(nC, nC+1, nH, nH+1, y, y1, y2, &pCH[nC][nH][0]);
}
}
for (i = 0; i < 5; i++) {
for (j = 0; j < 5; j++) {
for (k = 0; k < 10; k++) {
@ -4271,6 +4557,46 @@ void PairAIREBO::spline_init()
Tf[2][2][1] = -0.035140;
for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;
for (int nH = 0; nH < 4; nH++) {
for (int nC = 0; nC < 4; nC++) {
// Note: Spline knot values exist up to "10", but are never used because
// they are clamped down to 9.
for (int nConj = 0; nConj < 9; nConj++) {
double y[8] = {0}, y1[8] = {0}, y2[8] = {0}, y3[8] = {0};
#define FILL_KNOTS_TRI(dest, src) \
dest[0] = src[nC+0][nH+0][nConj+0]; \
dest[1] = src[nC+0][nH+0][nConj+1]; \
dest[2] = src[nC+0][nH+1][nConj+0]; \
dest[3] = src[nC+0][nH+1][nConj+1]; \
dest[4] = src[nC+1][nH+0][nConj+0]; \
dest[5] = src[nC+1][nH+0][nConj+1]; \
dest[6] = src[nC+1][nH+1][nConj+0]; \
dest[7] = src[nC+1][nH+1][nConj+1];
FILL_KNOTS_TRI(y, piCCf)
FILL_KNOTS_TRI(y1, piCCdfdx)
FILL_KNOTS_TRI(y2, piCCdfdy)
FILL_KNOTS_TRI(y3, piCCdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCC[nC][nH][nConj][0]);
FILL_KNOTS_TRI(y, piCHf)
FILL_KNOTS_TRI(y1, piCHdfdx)
FILL_KNOTS_TRI(y2, piCHdfdy)
FILL_KNOTS_TRI(y3, piCHdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piCH[nC][nH][nConj][0]);
FILL_KNOTS_TRI(y, piHHf)
FILL_KNOTS_TRI(y1, piHHdfdx)
FILL_KNOTS_TRI(y2, piHHdfdy)
FILL_KNOTS_TRI(y3, piHHdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &piHH[nC][nH][nConj][0]);
FILL_KNOTS_TRI(y, Tf)
FILL_KNOTS_TRI(y1, Tdfdx)
FILL_KNOTS_TRI(y2, Tdfdy)
FILL_KNOTS_TRI(y3, Tdfdz)
Sptricubic_patch_coeffs(nC, nC+1, nH, nH+1, nConj, nConj+1, y, y1, y2, y3, &Tijc[nC][nH][nConj][0]);
#undef FILL_KNOTS_TRI
}
}
}
}
/* ----------------------------------------------------------------------

6
src/MANYBODY/pair_airebo.h
View File

@ -113,6 +113,12 @@ class PairAIREBO : public Pair {
double Sp5th(double, double *, double *);
double Spbicubic(double, double, double *, double *);
double Sptricubic(double, double, double, double *, double *);
void Sptricubic_patch_adjust(double *, double, double, char);
void Sptricubic_patch_coeffs(double, double, double, double, double, double,
double*, double*, double*, double*, double*);
void Spbicubic_patch_adjust(double *, double, double, char);
void Spbicubic_patch_coeffs(double, double, double, double, double *,
double *, double *, double *);
void spline_init();
void allocate();