/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
H A D | angle_cosine_delta.cpp | 39 double delx1,dely1,delz1,delx2,dely2,delz2,theta,dtheta,dcostheta,tk; in compute() local 62 dely1 = x[i1][1] - x[i2][1]; in compute() 65 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 79 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 117 f1[1] = (a11*dely1 + a12*dely2)*c0 + (b11*dely1 + b12*dely2)*s0; in compute() 120 f3[1] = (a22*dely2 + a12*dely1)*c0 + (b22*dely2 + b12*dely1)*s0; in compute() 144 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 155 double dely1 = x[i1][1] - x[i2][1]; in single() local 157 domain->minimum_image(delx1,dely1,delz1); in single() 158 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_cosine_shift.cpp | 62 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 85 dely1 = x[i1][1] - x[i2][1]; in compute() 88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 122 f1[1] = a11*dely1 + a12*dely2; in compute() 125 f3[1] = a22*dely2 + a12*dely1; in compute() 149 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 259 double dely1 = x[i1][1] - x[i2][1]; in single() local 261 domain->minimum_image(delx1,dely1,delz1); in single() 262 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_cosine_periodic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 84 dely1 = x[i1][1] - x[i2][1]; in compute() 87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 149 f1[1] = a11*dely1 + a12*dely2; in compute() 152 f3[1] = a22*dely2 + a12*dely1; in compute() 176 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 282 double dely1 = x[i1][1] - x[i2][1]; in single() local 284 domain->minimum_image(delx1,dely1,delz1); in single() 285 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_fourier_simple.cpp | 63 double delx1, dely1, delz1, delx2, dely2, delz2; in compute() local 87 dely1 = x[i1][1] - x[i2][1]; in compute() 90 rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; in compute() 104 c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; in compute() 140 f1[1] = a11 * dely1 + a12 * dely2; in compute() 143 f3[1] = a22 * dely2 + a12 * dely1; in compute() 167 ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, in compute() 269 double dely1 = x[i1][1] - x[i2][1]; in single() local 271 domain->minimum_image(delx1, dely1, delz1); in single() 272 double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); in single() [all …]
|
H A D | angle_fourier.cpp | 66 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 90 dely1 = x[i1][1] - x[i2][1]; in compute() 93 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 107 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 126 f1[1] = a11*dely1 + a12*dely2; in compute() 129 f3[1] = a22*dely2 + a12*dely1; in compute() 153 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 266 double dely1 = x[i1][1] - x[i2][1]; in single() local 268 domain->minimum_image(delx1,dely1,delz1); in single() 269 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_quartic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 84 dely1 = x[i1][1] - x[i2][1]; in compute() 87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 130 f1[1] = a11*dely1 + a12*dely2; in compute() 133 f3[1] = a22*dely2 + a12*dely1; in compute() 157 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 267 double dely1 = x[i1][1] - x[i2][1]; in single() local 269 domain->minimum_image(delx1,dely1,delz1); in single() 270 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_cosine_shift_exp.cpp | 71 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 95 dely1 = x[i1][1] - x[i2][1]; in compute() 98 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 111 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 147 f1[1] = a11*dely1 + a12*dely2; in compute() 150 f3[1] = a22*dely2 + a12*dely1; in compute() 174 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 298 double dely1 = x[i1][1] - x[i2][1]; in single() local 300 domain->minimum_image(delx1,dely1,delz1); in single() 301 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_gaussian.cpp | 67 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 92 dely1 = x[i1][1] - x[i2][1]; in compute() 95 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 109 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 143 f1[1] = a11*dely1 + a12*dely2; in compute() 146 f3[1] = a22*dely2 + a12*dely1; in compute() 170 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 321 double dely1 = x[i1][1] - x[i2][1]; in single() local 323 domain->minimum_image(delx1,dely1,delz1); in single() 324 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
H A D | angle_cosine.cpp | 52 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 75 dely1 = x[i1][1] - x[i2][1]; in compute() 78 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 92 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 107 f1[1] = a11*dely1 + a12*dely2; in compute() 110 f3[1] = a22*dely2 + a12*dely1; in compute() 134 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 221 double dely1 = x[i1][1] - x[i2][1]; in single() local 223 domain->minimum_image(delx1,dely1,delz1); in single() 224 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_cosine_squared.cpp | 61 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 85 dely1 = x[i1][1] - x[i2][1]; in compute() 88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 102 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 121 f1[1] = a11*dely1 + a12*dely2; in compute() 124 f3[1] = a22*dely2 + a12*dely1; in compute() 148 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 246 double dely1 = x[i1][1] - x[i2][1]; in single() local 248 domain->minimum_image(delx1,dely1,delz1); in single() 249 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_harmonic.cpp | 57 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 81 dely1 = x[i1][1] - x[i2][1]; in compute() 84 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 98 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 121 f1[1] = a11*dely1 + a12*dely2; in compute() 124 f3[1] = a22*dely2 + a12*dely1; in compute() 148 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 246 double dely1 = x[i1][1] - x[i2][1]; in single() local 248 domain->minimum_image(delx1,dely1,delz1); in single() 249 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_charmm.cpp | 59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 84 dely1 = x[i1][1] - x[i2][1]; in compute() 87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 120 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 143 f1[1] = a11*dely1 + a12*dely2 - delyUB*forceUB; in compute() 147 f3[1] = a22*dely2 + a12*dely1 + delyUB*forceUB; in compute() 171 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 281 double dely1 = x[i1][1] - x[i2][1]; in single() local 283 domain->minimum_image(delx1,dely1,delz1); in single() 284 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/ |
H A D | angle_mm3.cpp | 59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 83 dely1 = x[i1][1] - x[i2][1]; in compute() 86 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 100 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute() 125 f1[1] = a11*dely1 + a12*dely2; in compute() 129 f3[1] = a22*dely2 + a12*dely1; in compute() 155 delx1,dely1,delz1,delx2,dely2,delz2); in compute() 258 double dely1 = x[i1][1] - x[i2][1]; in single() local 260 domain->minimum_image(delx1,dely1,delz1); in single() 261 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single() [all …]
|
H A D | angle_cross.cpp | 63 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 89 dely1 = x[i1][1] - x[i2][1]; in compute() 92 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 123 f1[1] = -dely1*tk2/r1; in compute() 145 vy11 = (aa11 * dely1) + (aa12 * dely2); in compute() 146 vy12 = (aa21 * dely1) + (aa22 * dely2); in compute() 155 vy21 = (aa11 * dely2) + (aa12 * dely1); in compute() 156 vy22 = (aa21 * dely2) + (aa22 * dely1); in compute() 164 f1[1] -= vy11 + b1*dely1 + vy12; in compute() 319 double dely1 = x[i1][1] - x[i2][1]; in single() local [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | angle_class2_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 107 dely1 = x[i1].y - x[i2].y; in eval() 110 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 150 f1[1] = a11*dely1 + a12*dely2; in eval() 154 f3[1] = a22*dely2 + a12*dely1; in eval() 167 f1[1] -= dely1*tk2/r1; in eval() 188 vy11 = (aa11 * dely1) + (aa12 * dely2); in eval() 189 vy12 = (aa21 * dely1) + (aa22 * dely2); in eval() 198 vy21 = (aa11 * dely2) + (aa12 * dely1); in eval() 199 vy22 = (aa21 * dely2) + (aa22 * dely1); in eval() [all …]
|
H A D | angle_cosine_delta_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2,theta,dtheta,dcostheta,tk; in eval() local 104 dely1 = x[i1].y - x[i2].y; in eval() 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 159 f1[1] = (a11*dely1 + a12*dely2)*c0 + (b11*dely1 + b12*dely2)*s0; in eval() 162 f3[1] = (a22*dely2 + a12*dely1)*c0 + (b22*dely2 + b12*dely1)*s0; in eval() 186 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
|
H A D | angle_cosine_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 104 dely1 = x[i1].y - x[i2].y; in eval() 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 136 f1[1] = a11*dely1 + a12*dely2; in eval() 139 f3[1] = a22*dely2 + a12*dely1; in eval() 163 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
|
H A D | angle_cosine_shift_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 104 dely1 = x[i1].y - x[i2].y; in eval() 107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 120 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 141 f1[1] = a11*dely1 + a12*dely2; in eval() 144 f3[1] = a22*dely2 + a12*dely1; in eval() 168 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
|
H A D | angle_harmonic_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 105 dely1 = x[i1].y - x[i2].y; in eval() 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 145 f1[1] = a11*dely1 + a12*dely2; in eval() 148 f3[1] = a22*dely2 + a12*dely1; in eval() 172 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
|
H A D | angle_table_omp.cpp | 86 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 105 dely1 = x[i1].y - x[i2].y; in eval() 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 145 f1[1] = a11*dely1 + a12*dely2; in eval() 148 f3[1] = a22*dely2 + a12*dely1; in eval() 172 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
|
H A D | angle_fourier_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 105 dely1 = x[i1].y - x[i2].y; in eval() 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 141 f1[1] = a11*dely1 + a12*dely2; in eval() 144 f3[1] = a22*dely2 + a12*dely1; in eval() 168 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
|
H A D | angle_cosine_squared_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 105 dely1 = x[i1].y - x[i2].y; in eval() 108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval() 122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 141 f1[1] = a11*dely1 + a12*dely2; in eval() 144 f3[1] = a22*dely2 + a12*dely1; in eval() 168 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
|
/dports/math/p5-Math-Interpolate/Math-Interpolate-1.06/lib/Math/ |
H A D | Interpolate.pm | 214 my $dely1 = $yk + $dY->[$k] * ($x - $xk) - $y0; 223 my $dely_sign = $dely0*$dely1; 232 my $dely_sum = $dely0 + $dely1; 235 $dy = $d_y0 + ($dely_sum*($dely0*$d_dely1 + $d_dely0*$dely1) - 240 $y = $y0 + $dely_sign*$x_tmp/(($dely0 - $dely1)*($xk - $xj)); 241 $dy = $d_y0 + (($dely0 - $dely1)*($xk - $xj)* 242 ($d_dely0*$dely1*$x_tmp + 247 (($dely0 - $dely1)*($dely0 - $dely1)*($xk - $xj)*($xk - $xj));
|
/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
H A D | angle_class2.cpp | 75 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 101 dely1 = x[i1][1] - x[i2][1]; in compute() 104 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 144 f1[1] = a11*dely1 + a12*dely2; in compute() 148 f3[1] = a22*dely2 + a12*dely1; in compute() 161 f1[1] -= dely1*tk2/r1; in compute() 182 vy11 = (aa11 * dely1) + (aa12 * dely2); in compute() 183 vy12 = (aa21 * dely1) + (aa22 * dely2); in compute() 201 f1[1] -= vy11 + b1*dely1 + vy12; in compute() 435 double dely1 = x[i1][1] - x[i2][1]; in single() local [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
H A D | angle_class2_p6.cpp | 102 dely1 = x[i1][1] - x[i2][1]; in compute() 105 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute() 148 f1[1] = a11*dely1 + a12*dely2; in compute() 152 f3[1] = a22*dely2 + a12*dely1; in compute() 166 f1[1] -= dely1*tk2/r1; in compute() 187 vy11 = (aa11 * dely1) + (aa12 * dely2); in compute() 188 vy12 = (aa21 * dely1) + (aa22 * dely2); in compute() 197 vy21 = (aa11 * dely2) + (aa12 * dely1); in compute() 206 f1[1] -= vy11 + b1*dely1 + vy12; in compute() 452 double dely1 = x[i1][1] - x[i2][1]; in single() local [all …]
|