/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 71 dely2 = x[i3][1] - x[i2][1]; in compute() 74 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 161 double dely2 = x[i3][1] - x[i2][1]; in single() local 163 domain->minimum_image(delx2,dely2,delz2); in single() 164 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_cosine_shift.cpp | 62 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 94 dely2 = x[i3][1] - x[i2][1]; in compute() 97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 265 double dely2 = x[i3][1] - x[i2][1]; in single() local 267 domain->minimum_image(delx2,dely2,delz2); in single() 268 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_cosine_periodic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 93 dely2 = x[i3][1] - x[i2][1]; in compute() 96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 288 double dely2 = x[i3][1] - x[i2][1]; in single() local 290 domain->minimum_image(delx2,dely2,delz2); in single() 291 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_fourier_simple.cpp | 63 double delx1, dely1, delz1, delx2, dely2, delz2; in compute() local 96 dely2 = x[i3][1] - x[i2][1]; in compute() 99 rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; 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() 275 double dely2 = x[i3][1] - x[i2][1]; in single() local 277 domain->minimum_image(delx2, dely2, delz2); in single() 278 double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2); in single() [all …]
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H A D | angle_fourier.cpp | 66 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 99 dely2 = x[i3][1] - x[i2][1]; in compute() 102 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 272 double dely2 = x[i3][1] - x[i2][1]; in single() local 274 domain->minimum_image(delx2,dely2,delz2); in single() 275 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_quartic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 93 dely2 = x[i3][1] - x[i2][1]; in compute() 96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 273 double dely2 = x[i3][1] - x[i2][1]; in single() local 275 domain->minimum_image(delx2,dely2,delz2); in single() 276 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_cosine_shift_exp.cpp | 71 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 104 dely2 = x[i3][1] - x[i2][1]; in compute() 107 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 304 double dely2 = x[i3][1] - x[i2][1]; in single() local 306 domain->minimum_image(delx2,dely2,delz2); in single() 307 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_gaussian.cpp | 67 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 101 dely2 = x[i3][1] - x[i2][1]; in compute() 104 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 327 double dely2 = x[i3][1] - x[i2][1]; in single() local 329 domain->minimum_image(delx2,dely2,delz2); in single() 330 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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/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 84 dely2 = x[i3][1] - x[i2][1]; in compute() 87 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 227 double dely2 = x[i3][1] - x[i2][1]; in single() local 229 domain->minimum_image(delx2,dely2,delz2); in single() 230 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_cosine_squared.cpp | 61 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 94 dely2 = x[i3][1] - x[i2][1]; in compute() 97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 252 double dely2 = x[i3][1] - x[i2][1]; in single() local 254 domain->minimum_image(delx2,dely2,delz2); in single() 255 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_harmonic.cpp | 57 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 90 dely2 = x[i3][1] - x[i2][1]; in compute() 93 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 252 double dely2 = x[i3][1] - x[i2][1]; in single() local 254 domain->minimum_image(delx2,dely2,delz2); in single() 255 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_charmm.cpp | 59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 93 dely2 = x[i3][1] - x[i2][1]; in compute() 96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 287 double dely2 = x[i3][1] - x[i2][1]; in single() local 289 domain->minimum_image(delx2,dely2,delz2); in single() 290 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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/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 92 dely2 = x[i3][1] - x[i2][1]; in compute() 95 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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() 264 double dely2 = x[i3][1] - x[i2][1]; in single() local 266 domain->minimum_image(delx2,dely2,delz2); in single() 267 double r2 = sqrt(delx2*delx2 + dely2*dely2 + delz2*delz2); in single() [all …]
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H A D | angle_cross.cpp | 63 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local 98 dely2 = x[i3][1] - x[i2][1]; in compute() 101 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 127 f3[1] = -dely2*tk1/r2; 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() 168 f3[1] -= vy21 + b2*dely2 + vy22; in compute() 325 double dely2 = x[i3][1] - x[i2][1]; in single() local [all …]
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/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 116 dely2 = x[i3].y - x[i2].y; in eval() 119 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval() 150 f1[1] = a11*dely1 + a12*dely2; in eval() 154 f3[1] = a22*dely2 + a12*dely1; in eval() 171 f3[1] -= dely2*tk1/r2; 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 …]
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H A D | angle_cosine_delta_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2,theta,dtheta,dcostheta,tk; in eval() local 113 dely2 = x[i3].y - x[i2].y; in eval() 116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
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H A D | angle_cosine_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 113 dely2 = x[i3].y - x[i2].y; in eval() 116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
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H A D | angle_cosine_shift_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 113 dely2 = x[i3].y - x[i2].y; in eval() 116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
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H A D | angle_harmonic_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 114 dely2 = x[i3].y - x[i2].y; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
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H A D | angle_table_omp.cpp | 86 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 114 dely2 = x[i3].y - x[i2].y; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
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H A D | angle_fourier_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 114 dely2 = x[i3].y - x[i2].y; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
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H A D | angle_cosine_squared_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 114 dely2 = x[i3].y - x[i2].y; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
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H A D | angle_cosine_shift_exp_omp.cpp | 85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local 114 dely2 = x[i3].y - x[i2].y; in eval() 117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval() 121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval() 157 f1[1] = a11*dely1 + a12*dely2; in eval() 160 f3[1] = a22*dely2 + a12*dely1; in eval() 184 delx1,dely1,delz1,delx2,dely2,delz2,thr); in eval()
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/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 110 dely2 = x[i3][1] - x[i2][1]; in compute() 113 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 144 f1[1] = a11*dely1 + a12*dely2; in compute() 148 f3[1] = a22*dely2 + a12*dely1; in compute() 165 f3[1] -= dely2*tk1/r2; in compute() 182 vy11 = (aa11 * dely1) + (aa12 * dely2); in compute() 183 vy12 = (aa21 * dely1) + (aa22 * dely2); in compute() 205 f3[1] -= vy21 + b2*dely2 + vy22; in compute() 441 double dely2 = x[i3][1] - x[i2][1]; in single() local [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
H A D | angle_class2_p6.cpp | 111 dely2 = x[i3][1] - x[i2][1]; in compute() 114 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute() 148 f1[1] = a11*dely1 + a12*dely2; in compute() 152 f3[1] = a22*dely2 + a12*dely1; in compute() 170 f3[1] -= dely2*tk1/r2; 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() 210 f3[1] -= vy21 + b2*dely2 + vy22; in compute() 458 double dely2 = x[i3][1] - x[i2][1]; in single() local [all …]
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