/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 98 vb3x = x[i4][0] - x[i1][0]; 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() [all …]
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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 130 vb3x = x[i4].x - x[i3].x; 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() 215 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in eval() 219 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in eval() 227 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 130 vb3x = x[i4].x - x[i3].x; 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() 222 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in eval() 226 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in eval() 234 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 113 vb3x = x[i4][0] - x[i1][0]; in eval() 120 vb3x,vb3y,vb3z,thr); in eval() 123 vb3x,vb3y,vb3z, in eval() 128 vb3x,vb3y,vb3z, in eval() 144 const double &vb3x, in add1_thr() argument 165 rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; in add1_thr() 176 hrx = vb3x*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 129 vb3x = x[i4].x - x[i3].x; 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() 219 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in eval() 223 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in eval() 231 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 128 vb3x = x[i4].x - x[i3].x; 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() 204 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in eval() 208 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in eval() 216 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 127 vb3x = x[i4].x - x[i3].x; 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() 208 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in eval() 212 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in eval() 220 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 126 vb3x = x[i4].x - x[i3].x; 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() 232 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in eval() 236 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in eval() 244 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 117 vb3x = x[i4].x - x[i3].x; 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() 174 sx2 = a22*vb2x + a23*vb3x + a12*vb1x; in eval() 178 f1[0] = a12*vb2x + a13*vb3x + a11*vb1x; in eval() 186 f4[0] = a23*vb2x + a33*vb3x + a13*vb1x; 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 119 vb3x = x[i4].x - x[i3].x; 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() 168 f1[0] = - vb3x + cfact3 * vb1x; in eval() 182 f3[0] = cfact2 * vb3x - vb1x; 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 | 132 vb3x = x[i4].x - x[i3].x; 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() 215 sx1 = a11*vb1x + a12*vb2x + a13*vb3x; in eval() 216 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in eval() 217 sx12 = a13*vb1x + a23*vb2x + a33*vb3x; in eval() 291 dbonddr[2][2][0] = vb3x / r3; in eval() 294 dbonddr[2][3][0] = -vb3x / r3; in eval() 490 fabcd[2][0] -= tk1 * vb3x; 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 120 vb3x = x[i4].x - x[i1].x; in eval() 131 rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; in eval() 142 hrx = vb3x*rhr; in eval() 160 projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) / in eval() 162 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in eval() 248 vb3x = x[i4].x - x[i3].x; 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 105 vb3x = x[i4][0] - x[i3][0]; 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() 197 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in compute() 201 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in compute() 209 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 106 vb3x = x[i4][0] - x[i3][0]; 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() 192 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in compute() 196 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in compute() 204 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 105 vb3x = x[i4][0] - x[i3][0]; 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() 186 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in compute() 190 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in compute() 198 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 94 vb3x = x[i4][0] - x[i3][0]; 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() 143 f1[0] = - vb3x + cfact3 * vb1x; in compute() 157 f3[0] = cfact2 * vb3x - vb1x; 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 88 vb3x = x[i4][0] - x[i1][0]; 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() 143 hrx = vb3x*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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/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 104 vb3x = x[i4][0] - x[i3][0]; 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() 194 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in compute() 198 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in compute() 206 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 97 vb3x = x[i4][0] - x[i3][0]; 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() 203 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in compute() 207 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in compute() 215 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 89 vb3x = x[i4][0] - x[i3][0]; 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() 146 sx2 = a22*vb2x + a23*vb3x + a12*vb1x; in compute() 150 f1[0] = a12*vb2x + a13*vb3x + a11*vb1x; in compute() 158 f4[0] = a23*vb2x + a33*vb3x + a13*vb1x; 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 104 vb3x = x[i4][0] - x[i3][0]; 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() 180 sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in compute() 184 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in compute() 192 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; 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 97 vb3x = x[i4][0] - x[i1][0]; in compute() 108 rh2 = vb3x*vb3x+vb3y*vb3y+vb3z*vb3z; in compute() 119 hrx = vb3x*rhr; in compute() 137 projhfg = (vb3x*vb1x+vb3y*vb1y+vb3z*vb1z) / in compute() 139 projhfg += (vb3x*vb2x+vb3y*vb2y+vb3z*vb2z) / in compute() 225 vb3x = x[i4][0] - x[i3][0]; 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/KOKKOS/ |
H A D | dihedral_opls_kokkos.cpp | 188 const F_FLOAT vb3x = x(i4,0) - x(i3,0); 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 ()() 279 const F_FLOAT sx2 = a12*vb1x + a22*vb2x + a23*vb3x; in operator ()() 284 f1[0] = a11*vb1x + a12*vb2x + a13*vb3x; in operator ()() 292 f4[0] = a13*vb1x + a23*vb2x + a33*vb3x; in operator ()() 328 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in operator ()() 448 v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0]; in ev_tally() 451 v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1]; in ev_tally() [all …]
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H A D | improper_harmonic_kokkos.cpp | 179 const F_FLOAT vb3x = x(i4,0) - x(i3,0); in operator ()() local 185 const F_FLOAT ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); in operator ()() 193 const F_FLOAT c0 = (vb1x * vb3x + vb1y * vb3y + vb1z * vb3z) * r1 * r3; in operator ()() 195 const F_FLOAT c2 = -(vb3x * vb2x + vb3y * vb2y + vb3z * vb2z) * r3 * r2; in operator ()() 237 const F_FLOAT sx2 = a22*vb2x + a23*vb3x + a12*vb1x; in operator ()() 242 f1[0] = a12*vb2x + a13*vb3x + a11*vb1x; in operator ()() 250 f4[0] = a23*vb2x + a33*vb3x + a13*vb1x; in operator ()() 286 vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z); in operator ()() 391 v[0] = vb1x*f1[0] + vb2x*f3[0] + (vb3x+vb2x)*f4[0]; in ev_tally() 394 v[3] = vb1x*f1[1] + vb2x*f3[1] + (vb3x+vb2x)*f4[1]; in ev_tally() [all …]
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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 188 vb3x = x[atom4][0] - x[atom3][0]; 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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