| /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
63 delz1 = x[i1][2] - x[i2][2]; in compute()
65 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
79 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
118 f1[2] = (a11*delz1 + a12*delz2)*c0 + (b11*delz1 + b12*delz2)*s0; in compute()
121 f3[2] = (a22*delz2 + a12*delz1)*c0 + (b22*delz2 + b12*delz1)*s0; in compute()
144 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
156 double delz1 = x[i1][2] - x[i2][2]; in single() local
157 domain->minimum_image(delx1,dely1,delz1); in single()
158 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_cosine_shift.cpp | 62 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
86 delz1 = x[i1][2] - x[i2][2]; in compute()
88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
123 f1[2] = a11*delz1 + a12*delz2; in compute()
126 f3[2] = a22*delz2 + a12*delz1; in compute()
149 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
260 double delz1 = x[i1][2] - x[i2][2]; in single() local
261 domain->minimum_image(delx1,dely1,delz1); in single()
262 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_cosine_periodic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
85 delz1 = x[i1][2] - x[i2][2]; in compute()
87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
150 f1[2] = a11*delz1 + a12*delz2; in compute()
153 f3[2] = a22*delz2 + a12*delz1; in compute()
176 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
283 double delz1 = x[i1][2] - x[i2][2]; in single() local
284 domain->minimum_image(delx1,dely1,delz1); in single()
285 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_fourier_simple.cpp | 63 double delx1, dely1, delz1, delx2, dely2, delz2; in compute() local
88 delz1 = x[i1][2] - x[i2][2]; in compute()
90 rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1; in compute()
104 c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2; in compute()
141 f1[2] = a11 * delz1 + a12 * delz2; in compute()
144 f3[2] = a22 * delz2 + a12 * delz1; in compute()
167 ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2, in compute()
270 double delz1 = x[i1][2] - x[i2][2]; in single() local
271 domain->minimum_image(delx1, dely1, delz1); in single()
272 double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1); in single()
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| H A D | angle_fourier.cpp | 66 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
91 delz1 = x[i1][2] - x[i2][2]; in compute()
93 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
107 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
127 f1[2] = a11*delz1 + a12*delz2; in compute()
130 f3[2] = a22*delz2 + a12*delz1; in compute()
153 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
267 double delz1 = x[i1][2] - x[i2][2]; in single() local
268 domain->minimum_image(delx1,dely1,delz1); in single()
269 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_quartic.cpp | 60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
85 delz1 = x[i1][2] - x[i2][2]; in compute()
87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
101 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
131 f1[2] = a11*delz1 + a12*delz2; in compute()
134 f3[2] = a22*delz2 + a12*delz1; in compute()
157 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
268 double delz1 = x[i1][2] - x[i2][2]; in single() local
269 domain->minimum_image(delx1,dely1,delz1); in single()
270 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_cosine_shift_exp.cpp | 71 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
96 delz1 = x[i1][2] - x[i2][2]; in compute()
98 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
111 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
148 f1[2] = a11*delz1 + a12*delz2; in compute()
151 f3[2] = a22*delz2 + a12*delz1; in compute()
174 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
299 double delz1 = x[i1][2] - x[i2][2]; in single() local
300 domain->minimum_image(delx1,dely1,delz1); in single()
301 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_gaussian.cpp | 67 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
93 delz1 = x[i1][2] - x[i2][2]; in compute()
95 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
109 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
144 f1[2] = a11*delz1 + a12*delz2; in compute()
147 f3[2] = a22*delz2 + a12*delz1; in compute()
170 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
322 double delz1 = x[i1][2] - x[i2][2]; 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 …]
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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
76 delz1 = x[i1][2] - x[i2][2]; in compute()
78 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
92 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
108 f1[2] = a11*delz1 + a12*delz2; in compute()
111 f3[2] = a22*delz2 + a12*delz1; in compute()
134 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
222 double delz1 = x[i1][2] - x[i2][2]; in single() local
223 domain->minimum_image(delx1,dely1,delz1); in single()
224 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_cosine_squared.cpp | 61 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
86 delz1 = x[i1][2] - x[i2][2]; in compute()
88 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
102 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
122 f1[2] = a11*delz1 + a12*delz2; in compute()
125 f3[2] = a22*delz2 + a12*delz1; in compute()
148 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
247 double delz1 = x[i1][2] - x[i2][2]; in single() local
248 domain->minimum_image(delx1,dely1,delz1); in single()
249 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_harmonic.cpp | 57 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
82 delz1 = x[i1][2] - x[i2][2]; in compute()
84 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
98 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
122 f1[2] = a11*delz1 + a12*delz2; in compute()
125 f3[2] = a22*delz2 + a12*delz1; in compute()
148 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
247 double delz1 = x[i1][2] - x[i2][2]; 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 …]
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| H A D | angle_charmm.cpp | 59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
85 delz1 = x[i1][2] - x[i2][2]; in compute()
87 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
120 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
144 f1[2] = a11*delz1 + a12*delz2 - delzUB*forceUB; in compute()
148 f3[2] = a22*delz2 + a12*delz1 + delzUB*forceUB; in compute()
171 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
282 double delz1 = x[i1][2] - x[i2][2]; 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 …]
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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
84 delz1 = x[i1][2] - x[i2][2]; in compute()
86 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
100 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in compute()
126 f1[2] = a11*delz1 + a12*delz2; in compute()
130 f3[2] = a22*delz2 + a12*delz1; in compute()
155 delx1,dely1,delz1,delx2,dely2,delz2); in compute()
259 double delz1 = x[i1][2] - x[i2][2]; in single() local
260 domain->minimum_image(delx1,dely1,delz1); in single()
261 double r1 = sqrt(delx1*delx1 + dely1*dely1 + delz1*delz1); in single()
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| H A D | angle_cross.cpp | 63 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
90 delz1 = x[i1][2] - x[i2][2]; in compute()
92 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
124 f1[2] = -delz1*tk2/r1; in compute()
147 vz11 = (aa11 * delz1) + (aa12 * delz2); in compute()
148 vz12 = (aa21 * delz1) + (aa22 * delz2); in compute()
157 vz21 = (aa11 * delz2) + (aa12 * delz1); in compute()
158 vz22 = (aa21 * delz2) + (aa22 * delz1); in compute()
165 f1[2] -= vz11 + b1*delz1 + vz12; in compute()
320 double delz1 = x[i1][2] - x[i2][2]; 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
108 delz1 = x[i1].z - x[i2].z; in eval()
110 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
151 f1[2] = a11*delz1 + a12*delz2; in eval()
155 f3[2] = a22*delz2 + a12*delz1; in eval()
168 f1[2] -= delz1*tk2/r1; in eval()
190 vz11 = (aa11 * delz1) + (aa12 * delz2); in eval()
191 vz12 = (aa21 * delz1) + (aa22 * delz2); in eval()
200 vz21 = (aa11 * delz2) + (aa12 * delz1); in eval()
201 vz22 = (aa21 * delz2) + (aa22 * delz1); 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
105 delz1 = x[i1].z - x[i2].z; in eval()
107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
160 f1[2] = (a11*delz1 + a12*delz2)*c0 + (b11*delz1 + b12*delz2)*s0; in eval()
163 f3[2] = (a22*delz2 + a12*delz1)*c0 + (b22*delz2 + b12*delz1)*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
105 delz1 = x[i1].z - x[i2].z; in eval()
107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
137 f1[2] = a11*delz1 + a12*delz2; in eval()
140 f3[2] = a22*delz2 + a12*delz1; 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
105 delz1 = x[i1].z - x[i2].z; in eval()
107 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
120 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
142 f1[2] = a11*delz1 + a12*delz2; in eval()
145 f3[2] = a22*delz2 + a12*delz1; 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
106 delz1 = x[i1].z - x[i2].z; in eval()
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
146 f1[2] = a11*delz1 + a12*delz2; in eval()
149 f3[2] = a22*delz2 + a12*delz1; 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
106 delz1 = x[i1].z - x[i2].z; in eval()
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
146 f1[2] = a11*delz1 + a12*delz2; in eval()
149 f3[2] = a22*delz2 + a12*delz1; 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
106 delz1 = x[i1].z - x[i2].z; in eval()
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
142 f1[2] = a11*delz1 + a12*delz2; in eval()
145 f3[2] = a22*delz2 + a12*delz1; 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
106 delz1 = x[i1].z - x[i2].z; in eval()
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
122 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
142 f1[2] = a11*delz1 + a12*delz2; in eval()
145 f3[2] = a22*delz2 + a12*delz1; 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
106 delz1 = x[i1].z - x[i2].z; in eval()
108 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in eval()
121 c = delx1*delx2 + dely1*dely2 + delz1*delz2; in eval()
158 f1[2] = a11*delz1 + a12*delz2; in eval()
161 f3[2] = a22*delz2 + a12*delz1; 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
102 delz1 = x[i1][2] - x[i2][2]; in compute()
104 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
145 f1[2] = a11*delz1 + a12*delz2; in compute()
149 f3[2] = a22*delz2 + a12*delz1; in compute()
162 f1[2] -= delz1*tk2/r1; in compute()
184 vz11 = (aa11 * delz1) + (aa12 * delz2); in compute()
185 vz12 = (aa21 * delz1) + (aa22 * delz2); in compute()
202 f1[2] -= vz11 + b1*delz1 + vz12; in compute()
436 double delz1 = x[i1][2] - x[i2][2]; in single() local
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
| H A D | angle_class2_p6.cpp | 76 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
103 delz1 = x[i1][2] - x[i2][2]; in compute()
105 rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; in compute()
149 f1[2] = a11*delz1 + a12*delz2; in compute()
153 f3[2] = a22*delz2 + a12*delz1; in compute()
167 f1[2] -= delz1*tk2/r1; in compute()
189 vz11 = (aa11 * delz1) + (aa12 * delz2); in compute()
190 vz12 = (aa21 * delz1) + (aa22 * delz2); in compute()
207 f1[2] -= vz11 + b1*delz1 + vz12; in compute()
453 double delz1 = x[i1][2] - x[i2][2]; in single() local
[all …]
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