| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | improper_fourier_omp.cpp | 87 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in eval() local
108 vb2y = x[i3][1] - x[i1][1]; in eval()
119 vb2x,vb2y,vb2z, in eval()
142 const double &vb2y, in add1_thr() argument
161 ax = vb1y*vb2z-vb1z*vb2y; in add1_thr()
163 az = vb1x*vb2y-vb1y*vb2x; in add1_thr()
196 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in add1_thr()
197 sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); in add1_thr()
224 f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; in add1_thr()
226 f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; in add1_thr()
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| H A D | dihedral_helix_omp.cpp | 121 vb2y = x[i3].y - x[i2].y; in eval()
125 vb2ym = -vb2y; in eval()
137 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in eval()
149 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in eval()
154 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; in eval()
179 cx = vb1y*vb2z - vb1z*vb2y; in eval()
181 cz = vb1x*vb2y - vb1y*vb2x; 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()
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| H A D | dihedral_quadratic_omp.cpp | 121 vb2y = x[i3].y - x[i2].y; in eval()
125 vb2ym = -vb2y; in eval()
137 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in eval()
149 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in eval()
154 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; in eval()
179 cx = vb1y*vb2z - vb1z*vb2y; in eval()
181 cz = vb1x*vb2y - vb1y*vb2x; 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()
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| H A D | dihedral_opls_omp.cpp | 120 vb2y = x[i3].y - x[i2].y; in eval()
124 vb2ym = -vb2y; in eval()
136 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in eval()
148 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in eval()
153 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; in eval()
178 cx = vb1y*vb2z - vb1z*vb2y; in eval()
180 cz = vb1x*vb2y - vb1y*vb2x; 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()
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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
119 vb2y = x[i3].y - x[i2].y; in eval()
123 vb2ym = -vb2y; in eval()
135 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in eval()
147 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in eval()
152 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; 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
118 vb2y = x[i3].y - x[i2].y; in eval()
122 vb2ym = -vb2y; in eval()
134 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in eval()
146 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in eval()
151 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; 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
117 vb2y = x[i3].y - x[i2].y; in eval()
121 vb2ym = -vb2y; in eval()
133 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in eval()
145 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in eval()
150 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; 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 | dihedral_class2_omp.cpp | 123 vb2y = x[i3].y - x[i2].y; in eval()
127 vb2ym = -vb2y; in eval()
140 r2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in eval()
158 costh12 = (vb1x*vb2x + vb1y*vb2y + vb1z*vb2z) * r12c1; in eval()
199 double n123x = vb1y*vb2z - vb1z*vb2y; in eval()
201 double n123z = vb1x*vb2y - vb1y*vb2x; 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()
283 dbonddr[1][1][1] = vb2y / r2; in eval()
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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
115 vb2y = x[i3].y - x[i1].y; in eval()
127 ax = vb1y*vb2z-vb1z*vb2y; in eval()
129 az = vb1x*vb2y-vb1y*vb2x; in eval()
162 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in eval()
163 sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); in eval()
198 f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; in eval()
200 f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; in eval()
245 vb2y = x[i3].y - x[i2].y; in eval()
253 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
114 vb2y = x[i3].y - x[i2].y; in eval()
122 ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in eval()
132 c1 = (vb1x * vb2x + vb1y * vb2y + vb1z * vb2z) * r1 * r2; 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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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
| H A D | improper_inversion_harmonic.cpp | 91 vb2y = x[i3][1] - x[i1][1]; in compute()
93 rrvb2 = 1.0/sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); in compute()
107 vb2x, vb2y, vb2z, rrvb2, rr2vb2, in compute()
112 vb2x, vb2y, vb2z, rrvb2, rr2vb2); in compute()
114 vb2x, vb2y, vb2z, rrvb2, rr2vb2, in compute()
146 rjk=vb3x*vb2x+vb3y*vb2y+vb3z*vb2z; in invang()
151 upy=vb2y*rrvb2+vb1y*rrvb1; in invang()
161 umy=vb2y*rrvb2-vb1y*rrvb1; in invang()
186 rucb = rjk-rup*(vb2x*upx+vb2y*upy+vb2z*upz); in invang()
245 rb3y = vb1y - vb2y; in invang()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | improper_fourier.cpp | 83 vb2y = x[i3][1] - x[i1][1]; in compute()
94 vb2x, vb2y, vb2z, in compute()
100 vb2x, vb2y, vb2z); in compute()
102 vb2x, vb2y, vb2z, in compute()
128 ax = vb1y*vb2z-vb1z*vb2y; in addone()
130 az = vb1x*vb2y-vb1y*vb2x; in addone()
163 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in addone()
164 sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); in addone()
191 f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; in addone()
193 f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; in addone()
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| H A D | dihedral_quadratic.cpp | 96 vb2y = x[i3][1] - x[i2][1]; in compute()
100 vb2ym = -vb2y; in compute()
112 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute()
124 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in compute()
129 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; in compute()
154 cx = vb1y*vb2z - vb1z*vb2y; in compute()
156 cz = vb1x*vb2y - vb1y*vb2x; 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 | 97 vb2y = x[i3][1] - x[i2][1]; in compute()
101 vb2ym = -vb2y; in compute()
113 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute()
125 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in compute()
130 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; in compute()
155 cx = vb1y*vb2z - vb1z*vb2y; in compute()
157 cz = vb1x*vb2y - vb1y*vb2x; 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_table_cut.cpp | 199 vb2y = x[i3][1] - x[i2][1]; in compute()
203 vb2ym = -vb2y; in compute()
216 r2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in compute()
234 costh12 = (vb1x*vb2x + vb1y*vb2y + vb1z*vb2z) * r12c1; in compute()
270 double n123x = vb1y*vb2z - vb1z*vb2y; in compute()
272 double n123z = vb1x*vb2y - vb1y*vb2x; 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()
339 dthetadr[0][0][1] = sc1 * ((t1 * vb1y) - (vb2y * r12c1)); in compute()
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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
96 vb2y = x[i3][1] - x[i2][1]; in compute()
100 vb2ym = -vb2y; in compute()
112 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute()
124 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in compute()
129 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; 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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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/ |
| H A D | dihedral_opls.cpp | 95 vb2y = x[i3][1] - x[i2][1]; in compute()
99 vb2ym = -vb2y; in compute()
111 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute()
123 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in compute()
128 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; in compute()
153 cx = vb1y*vb2z - vb1z*vb2y; in compute()
155 cz = vb1x*vb2y - vb1y*vb2x; 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
88 vb2y = x[i3][1] - x[i2][1]; in compute()
92 vb2ym = -vb2y; in compute()
104 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute()
116 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in compute()
121 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; 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_umbrella.cpp | 62 double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z; in compute() local
92 vb2y = x[i3][1] - x[i1][1]; in compute()
104 ax = vb1y*vb2z-vb1z*vb2y; in compute()
106 az = vb1x*vb2y-vb1y*vb2x; in compute()
139 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in compute()
140 sqrt(vb2x*vb2x+vb2y*vb2y+vb2z*vb2z); in compute()
175 f3[0] = (-dhay*vb2z + dhaz*vb2y)*rar*a; in compute()
177 f3[2] = (-dhax*vb2y + dhay*vb2x)*rar*a; in compute()
222 vb2y = x[i3][1] - x[i2][1]; in compute()
230 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
86 vb2y = x[i3][1] - x[i2][1]; in compute()
94 ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute()
104 c1 = (vb1x * vb2x + vb1y * vb2y + vb1z * vb2z) * r1 * r2; 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
95 vb2y = x[i3][1] - x[i2][1]; in compute()
99 vb2ym = -vb2y; in compute()
111 sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute()
123 b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in compute()
128 ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; 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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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | dihedral_opls_kokkos.cpp | 179 const F_FLOAT vb2y = x(i3,1) - x(i2,1); in operator ()() local
183 const F_FLOAT vb2ym = -vb2y; in operator ()()
195 const F_FLOAT sb2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in operator ()()
207 const F_FLOAT b2mag2 = vb2x*vb2x + vb2y*vb2y + vb2z*vb2z; in operator ()()
212 F_FLOAT ctmp = vb1x*vb2x + vb1y*vb2y + vb1z*vb2z; in operator ()()
237 const F_FLOAT cx = vb1y*vb2z - vb1z*vb2y; in operator ()()
239 const F_FLOAT cz = vb1x*vb2y - vb1y*vb2x; in operator ()()
285 f1[1] = a11*vb1y + a12*vb2y + a13*vb3y; in operator ()()
293 f4[1] = a13*vb1y + a23*vb2y + a33*vb3y; in operator ()()
449 v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1]; in ev_tally()
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| H A D | improper_harmonic_kokkos.cpp | 176 const F_FLOAT vb2y = x(i3,1) - x(i2,1); in operator ()() local
184 const F_FLOAT ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in operator ()()
194 const F_FLOAT c1 = (vb1x * vb2x + vb1y * vb2y + vb1z * vb2z) * r1 * r2; in operator ()()
195 const F_FLOAT c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2; in operator ()()
238 const F_FLOAT sy2 = a22*vb2y + a23*vb3y + a12*vb1y; in operator ()()
243 f1[1] = a12*vb2y + a13*vb3y + a11*vb1y; in operator ()()
251 f4[1] = a23*vb2y + a33*vb3y + a13*vb1y; in operator ()()
286 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in operator ()()
363 const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z, in ev_tally() argument
392 v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1]; in ev_tally()
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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
184 vb2y = x[atom3][1] - x[atom2][1]; in compute_impropers()
186 domain->minimum_image(vb2x,vb2y,vb2z); in compute_impropers()
194 ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); in compute_impropers()
202 c1 = (vb1x * vb2x + vb1y * vb2y + vb1z * vb2z) * r1 * r2; in compute_impropers()
203 c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2; in compute_impropers()
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| H A D | improper.cpp | 187 double vb2x, double vb2y, double vb2z, in ev_tally() argument
214 v[1] = vb1y*f1[1] + vb2y*f3[1] + (vb3y+vb2y)*f4[1]; in ev_tally()
218 v[5] = vb1y*f1[2] + vb2y*f3[2] + (vb3y+vb2y)*f4[2]; in ev_tally()
315 a1[1] = 0.25*(3*vb1y - 2*vb2y - vb3y); in ev_tally()
334 a2[1] = 0.25*(-vb1y - 2*vb2y - vb3y); in ev_tally()
356 a3[1] = 0.25*(-vb1y + 2*vb2y - vb3y); in ev_tally()
374 a4[1] = 0.25*(-vb1y + 2*vb2y + 3*vb3y); in ev_tally()
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