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Searched refs:delz2 (Results 1 – 25 of 76) sorted by relevance

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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
72 delz2 = x[i3][2] - x[i2][2]; in compute()
74 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
162 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_cosine_shift.cpp62 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
95 delz2 = x[i3][2] - x[i2][2]; in compute()
97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
266 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_cosine_periodic.cpp60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
94 delz2 = x[i3][2] - x[i2][2]; in compute()
96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
289 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_fourier_simple.cpp63 double delx1, dely1, delz1, delx2, dely2, delz2; in compute() local
97 delz2 = x[i3][2] - x[i2][2]; in compute()
99 rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2; 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()
168 delz2); in compute()
276 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_fourier.cpp66 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
100 delz2 = x[i3][2] - x[i2][2]; in compute()
102 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
273 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_quartic.cpp60 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
94 delz2 = x[i3][2] - x[i2][2]; in compute()
96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
274 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_cosine_shift_exp.cpp71 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
105 delz2 = x[i3][2] - x[i2][2]; in compute()
107 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
305 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_gaussian.cpp67 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
102 delz2 = x[i3][2] - x[i2][2]; in compute()
104 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
328 double delz2 = x[i3][2] - x[i2][2]; 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Dangle_cosine.cpp52 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
85 delz2 = x[i3][2] - x[i2][2]; in compute()
87 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
228 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_cosine_squared.cpp61 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
95 delz2 = x[i3][2] - x[i2][2]; in compute()
97 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
253 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_harmonic.cpp57 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
91 delz2 = x[i3][2] - x[i2][2]; in compute()
93 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
253 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_charmm.cpp59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
94 delz2 = x[i3][2] - x[i2][2]; in compute()
96 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
288 double delz2 = x[i3][2] - x[i2][2]; 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 …]
/dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/
H A Dangle_mm3.cpp59 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
93 delz2 = x[i3][2] - x[i2][2]; in compute()
95 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
265 double delz2 = x[i3][2] - x[i2][2]; 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 …]
H A Dangle_cross.cpp63 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
99 delz2 = x[i3][2] - x[i2][2]; in compute()
101 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
128 f3[2] = -delz2*tk1/r2; 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()
169 f3[2] -= vz21 + b2*delz2 + vz22; in compute()
326 double delz2 = x[i3][2] - x[i2][2]; 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
117 delz2 = x[i3].z - x[i2].z; in eval()
119 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in eval()
151 f1[2] = a11*delz1 + a12*delz2; in eval()
155 f3[2] = a22*delz2 + a12*delz1; in eval()
172 f3[2] -= delz2*tk1/r2; 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 …]
H A Dangle_cosine_delta_omp.cpp85 double delx1,dely1,delz1,delx2,dely2,delz2,theta,dtheta,dcostheta,tk; in eval() local
114 delz2 = x[i3].z - x[i2].z; in eval()
116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
H A Dangle_cosine_omp.cpp85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local
114 delz2 = x[i3].z - x[i2].z; in eval()
116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
H A Dangle_cosine_shift_omp.cpp85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local
114 delz2 = x[i3].z - x[i2].z; in eval()
116 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
H A Dangle_harmonic_omp.cpp85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local
115 delz2 = x[i3].z - x[i2].z; in eval()
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
H A Dangle_table_omp.cpp86 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local
115 delz2 = x[i3].z - x[i2].z; in eval()
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
H A Dangle_fourier_omp.cpp85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local
115 delz2 = x[i3].z - x[i2].z; in eval()
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
H A Dangle_cosine_squared_omp.cpp85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local
115 delz2 = x[i3].z - x[i2].z; in eval()
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
H A Dangle_cosine_shift_exp_omp.cpp85 double delx1,dely1,delz1,delx2,dely2,delz2; in eval() local
115 delz2 = x[i3].z - x[i2].z; in eval()
117 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; 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()
/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/
H A Dangle_class2.cpp75 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
111 delz2 = x[i3][2] - x[i2][2]; in compute()
113 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
145 f1[2] = a11*delz1 + a12*delz2; in compute()
149 f3[2] = a22*delz2 + a12*delz1; in compute()
166 f3[2] -= delz2*tk1/r2; in compute()
184 vz11 = (aa11 * delz1) + (aa12 * delz2); in compute()
185 vz12 = (aa21 * delz1) + (aa22 * delz2); in compute()
206 f3[2] -= vz21 + b2*delz2 + vz22; in compute()
442 double delz2 = x[i3][2] - x[i2][2]; in single() local
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/
H A Dangle_class2_p6.cpp76 double delx1,dely1,delz1,delx2,dely2,delz2; in compute() local
112 delz2 = x[i3][2] - x[i2][2]; in compute()
114 rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; in compute()
149 f1[2] = a11*delz1 + a12*delz2; in compute()
153 f3[2] = a22*delz2 + a12*delz1; in compute()
171 f3[2] -= delz2*tk1/r2; in compute()
189 vz11 = (aa11 * delz1) + (aa12 * delz2); in compute()
190 vz12 = (aa21 * delz1) + (aa22 * delz2); in compute()
211 f3[2] -= vz21 + b2*delz2 + vz22; in compute()
459 double delz2 = x[i3][2] - x[i2][2]; in single() local
[all …]

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