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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/
H A Dangle_cosine_delta.cpp39 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 Dangle_cosine_shift.cpp62 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 Dangle_cosine_periodic.cpp60 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 Dangle_fourier_simple.cpp63 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 Dangle_fourier.cpp66 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 Dangle_quartic.cpp60 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 Dangle_cosine_shift_exp.cpp71 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 Dangle_gaussian.cpp67 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 Dangle_cosine.cpp52 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 Dangle_cosine_squared.cpp61 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 Dangle_harmonic.cpp57 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 Dangle_charmm.cpp59 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 Dangle_mm3.cpp59 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 Dangle_cross.cpp63 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 Dangle_class2_omp.cpp85 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 Dangle_cosine_delta_omp.cpp85 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 Dangle_cosine_omp.cpp85 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 Dangle_cosine_shift_omp.cpp85 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 Dangle_harmonic_omp.cpp85 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 Dangle_table_omp.cpp86 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 Dangle_fourier_omp.cpp85 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 Dangle_cosine_squared_omp.cpp85 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 DInterpolate.pm214 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 Dangle_class2.cpp75 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 Dangle_class2_p6.cpp102 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 …]

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