| /dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
| H A D | improper_inversion_harmonic.cpp | 64 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in compute() local
99 vb3y = x[i4][1] - x[i1][1]; in compute()
101 rrvb3 = 1.0/sqrt(vb3x*vb3x+vb3y*vb3y+vb3z*vb3z); in compute()
106 vb3x, vb3y, vb3z, rrvb3, rr2vb3, in compute()
111 vb3x, vb3y, vb3z, rrvb3, rr2vb3, in compute()
116 vb3x, vb3y, vb3z, rrvb3, rr2vb3); in compute()
146 rjk=vb3x*vb2x+vb3y*vb2y+vb3z*vb2z; in invang()
147 rjl=vb1x*vb3x+vb1y*vb3y+vb1z*vb3z; in invang()
157 rup=vb3x*upx+vb3y*upy+vb3z*upz; in invang()
167 rum=vb3x*umx+vb3y*umy+vb3z*umz; in invang()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | dihedral_helix_omp.cpp | 90 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in eval() local
131 vb3y = x[i4].y - x[i3].y; in eval()
138 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in eval()
143 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in eval()
151 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in eval()
158 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in eval()
183 dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; in eval()
216 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in eval()
220 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in eval()
228 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in eval()
[all …]
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| H A D | dihedral_quadratic_omp.cpp | 90 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in eval() local
131 vb3y = x[i4].y - x[i3].y; in eval()
138 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in eval()
143 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in eval()
151 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in eval()
158 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in eval()
183 dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; in eval()
223 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in eval()
227 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in eval()
235 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in eval()
[all …]
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| H A D | improper_fourier_omp.cpp | 87 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in eval() local
114 vb3y = x[i4][1] - x[i1][1]; in eval()
120 vb3x,vb3y,vb3z,thr); in eval()
123 vb3x,vb3y,vb3z, in eval()
128 vb3x,vb3y,vb3z, in eval()
145 const double &vb3y, in add1_thr() argument
165 rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; in add1_thr()
177 hry = vb3y*rhr; in add1_thr()
194 projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) / in add1_thr()
196 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in add1_thr()
[all …]
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| H A D | dihedral_opls_omp.cpp | 89 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in eval() local
130 vb3y = x[i4].y - x[i3].y; in eval()
137 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in eval()
142 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in eval()
150 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in eval()
157 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in eval()
182 dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; in eval()
220 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in eval()
224 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in eval()
232 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in eval()
[all …]
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| H A D | dihedral_multi_harmonic_omp.cpp | 88 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in eval() local
129 vb3y = x[i4].y - x[i3].y; in eval()
136 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in eval()
141 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in eval()
149 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in eval()
156 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in eval()
205 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in eval()
209 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in eval()
217 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in eval()
252 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); in eval()
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| H A D | dihedral_nharmonic_omp.cpp | 87 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in eval() local
128 vb3y = x[i4].y - x[i3].y; in eval()
135 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in eval()
140 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in eval()
148 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in eval()
155 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in eval()
209 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in eval()
213 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in eval()
221 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in eval()
256 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); in eval()
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| H A D | improper_cvff_omp.cpp | 87 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in eval() local
127 vb3y = x[i4].y - x[i3].y; in eval()
134 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in eval()
139 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in eval()
147 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in eval()
154 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in eval()
233 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in eval()
237 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in eval()
245 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in eval()
280 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); in eval()
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| H A D | improper_harmonic_omp.cpp | 87 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in eval() local
118 vb3y = x[i4].y - x[i3].y; in eval()
123 ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in eval()
131 c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * r1 * r3; in eval()
133 c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2; in eval()
175 sy2 = a22*vb2y + a23*vb3y + a12*vb1y; in eval()
179 f1[1] = a12*vb2y + a13*vb3y + a11*vb1y; in eval()
187 f4[1] = a23*vb2y + a33*vb3y + a13*vb1y; in eval()
222 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); in eval()
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| H A D | improper_cossq_omp.cpp | 87 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in eval() local
120 vb3y = x[i4].y - x[i3].y; in eval()
122 rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ; in eval()
125 cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk); in eval()
154 clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z; in eval()
169 f1[1] = - vb3y + cfact3 * vb1y; in eval()
183 f3[1] = cfact2 * vb3y - vb1y; in eval()
248 -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); in eval()
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| H A D | dihedral_class2_omp.cpp | 133 vb3y = x[i4].y - x[i3].y; in eval()
142 r3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in eval()
152 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in eval()
160 costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2; in eval()
218 sy1 = a11*vb1y + a12*vb2y + a13*vb3y; in eval()
219 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in eval()
220 sy12 = a13*vb1y + a23*vb2y + a33*vb3y; in eval()
292 dbonddr[2][2][1] = vb3y / r3; in eval()
295 dbonddr[2][3][1] = -vb3y / r3; in eval()
491 fabcd[2][1] -= tk1 * vb3y; in eval()
[all …]
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| H A D | improper_umbrella_omp.cpp | 88 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in eval() local
121 vb3y = x[i4].y - x[i1].y; in eval()
131 rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; in eval()
143 hry = vb3y*rhr; in eval()
160 projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) / in eval()
162 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in eval()
249 vb3y = x[i4].y - x[i3].y; in eval()
253 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr); in eval()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | dihedral_quadratic.cpp | 62 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in compute() local
106 vb3y = x[i4][1] - x[i3][1]; in compute()
113 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute()
118 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in compute()
126 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in compute()
133 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in compute()
158 dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; in compute()
198 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in compute()
202 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in compute()
210 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in compute()
[all …]
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| H A D | dihedral_helix.cpp | 63 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in compute() local
107 vb3y = x[i4][1] - x[i3][1]; in compute()
114 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute()
119 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in compute()
127 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in compute()
134 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in compute()
159 dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; in compute()
193 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in compute()
197 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in compute()
205 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in compute()
[all …]
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| H A D | dihedral_nharmonic.cpp | 62 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in compute() local
106 vb3y = x[i4][1] - x[i3][1]; in compute()
113 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute()
118 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in compute()
126 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in compute()
133 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in compute()
187 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in compute()
191 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in compute()
199 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in compute()
234 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in compute()
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| H A D | improper_cossq.cpp | 58 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z ; in compute() local
95 vb3y = x[i4][1] - x[i3][1]; in compute()
97 rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ; in compute()
100 cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk); in compute()
129 clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z; in compute()
144 f1[1] = - vb3y + cfact3 * vb1y; in compute()
158 f3[1] = cfact2 * vb3y - vb1y; in compute()
223 -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in compute()
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| H A D | improper_fourier.cpp | 59 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in compute() local
89 vb3y = x[i4][1] - x[i1][1]; in compute()
95 vb3x, vb3y, vb3z); in compute()
98 vb3x, vb3y, vb3z, in compute()
103 vb3x, vb3y, vb3z, in compute()
113 const double &vb3x, const double &vb3y, const double &vb3z) in addone() argument
132 rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; in addone()
144 hry = vb3y*rhr; in addone()
161 projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) / in addone()
163 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in addone()
[all …]
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| H A D | dihedral_table_cut.cpp | 209 vb3y = x[i4][1] - x[i3][1]; in compute()
218 r3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in compute()
228 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in compute()
236 costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2; in compute()
290 sy1 = a11*vb1y + a12*vb2y + a13*vb3y; in compute()
291 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in compute()
292 sy12 = a13*vb1y + a23*vb2y + a33*vb3y; in compute()
356 dthetadr[1][1][1] = sc2 * ((t2 * vb2y) + (vb3y * r12c2)); in compute()
361 dthetadr[1][2][1] = sc2 * ((-t2 * vb2y) - (vb3y * r12c2) + in compute()
362 (t4 * vb3y) + (vb2y * r12c2)); in compute()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | dihedral_opls.cpp | 61 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in compute() local
105 vb3y = x[i4][1] - x[i3][1]; in compute()
112 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute()
117 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in compute()
125 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in compute()
132 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in compute()
157 dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; in compute()
195 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in compute()
199 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in compute()
207 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in compute()
[all …]
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| H A D | improper_cvff.cpp | 55 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in compute() local
98 vb3y = x[i4][1] - x[i3][1]; in compute()
105 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute()
110 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in compute()
118 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in compute()
125 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in compute()
204 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in compute()
208 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in compute()
216 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in compute()
251 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in compute()
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| H A D | improper_harmonic.cpp | 56 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in compute() local
90 vb3y = x[i4][1] - x[i3][1]; in compute()
95 ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute()
103 c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * r1 * r3; in compute()
105 c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2; in compute()
147 sy2 = a22*vb2y + a23*vb3y + a12*vb1y; in compute()
151 f1[1] = a12*vb2y + a13*vb3y + a11*vb1y; in compute()
159 f4[1] = a23*vb2y + a33*vb3y + a13*vb1y; in compute()
194 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in compute()
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| H A D | dihedral_multi_harmonic.cpp | 61 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm; in compute() local
105 vb3y = x[i4][1] - x[i3][1]; in compute()
112 sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute()
117 c0 = (vb1x*vb3x + vb1y*vb3y + vb1z*vb3z) * rb1*rb3; in compute()
125 b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in compute()
132 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in compute()
181 sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in compute()
185 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in compute()
193 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in compute()
228 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in compute()
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| H A D | improper_umbrella.cpp | 62 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in compute() local
98 vb3y = x[i4][1] - x[i1][1]; in compute()
108 rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; in compute()
120 hry = vb3y*rhr; in compute()
137 projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) / in compute()
139 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in compute()
226 vb3y = x[i4][1] - x[i3][1]; in compute()
230 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in compute()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | compute_improper_local.cpp | 113 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in compute_impropers() local
189 vb3y = x[atom4][1] - x[atom3][1]; in compute_impropers()
191 domain->minimum_image(vb3x,vb3y,vb3z); in compute_impropers()
195 ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in compute_impropers()
201 c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * r1 * r3; in compute_impropers()
203 c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2; in compute_impropers()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | dihedral_opls_kokkos.cpp | 189 const F_FLOAT vb3y = x(i4,1) - x(i3,1); in operator ()() local
196 const F_FLOAT sb3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in operator ()()
209 const F_FLOAT b3mag2 = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z; in operator ()()
216 ctmp = vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z; in operator ()()
241 const F_FLOAT dx = (cx*vb3x + cy*vb3y + cz*vb3z)/cmag/b3mag; in operator ()()
280 const F_FLOAT sy2 = a12*vb1y + a22*vb2y + a23*vb3y; in operator ()()
285 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in operator ()()
293 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in operator ()()
328 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in operator ()()
449 v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1]; in ev_tally()
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