| /dports/science/lammps/lammps-stable_29Sep2021/src/YAFF/ |
| H A D | angle_mm3.cpp | 61 double dtheta,dtheta2,dtheta3,dtheta4,de_angle; in compute() local
114 dtheta3 = dtheta2*dtheta; in compute()
115 dtheta4 = dtheta3*dtheta; in compute()
117 …de_angle = 2.0*k2[type]*dtheta*(1.0-1.203211*dtheta+0.367674*dtheta2-0.3239159*dtheta3+0.711270*dt… in compute()
132 …if (eflag) eangle = k2[type]*dtheta2*(1.0-0.802141*dtheta+0.183837*dtheta2-0.131664*dtheta3+0.2370… in compute()
280 double dtheta3 = dtheta2*dtheta; in single() local
281 double dtheta4 = dtheta3*dtheta; in single()
283 …double energy = k2[type]*dtheta2*(1.0-0.802141*dtheta+0.183837*dtheta2-0.131664*dtheta3+0.237090*d… in single()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/ |
| H A D | angle_quartic.cpp | 62 double dtheta,dtheta2,dtheta3,dtheta4,tk; in compute() local
115 dtheta3 = dtheta2 * dtheta; in compute()
117 4.0 * k4[type] * dtheta3; in compute()
120 dtheta4 = dtheta3 * dtheta; in compute()
121 eangle = k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4; in compute()
285 double dtheta3 = dtheta2 * dtheta; in single() local
286 double dtheta4 = dtheta3 * dtheta; in single()
287 return k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4; in single()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | angle_quartic_omp.cpp | 87 double dtheta,dtheta2,dtheta3,dtheta4,tk; in eval() local
136 dtheta3 = dtheta2 * dtheta; in eval()
137 tk = 2.0 * k2[type] * dtheta + 3.0 * k3[type] * dtheta2 + 4.0 * k4[type] * dtheta3; in eval()
140 dtheta4 = dtheta3 * dtheta; in eval()
141 eangle = k2[type] * dtheta2 + k3[type] * dtheta3 + k4[type] * dtheta4; in eval()
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| H A D | angle_class2_omp.cpp | 87 double dtheta,dtheta2,dtheta3,dtheta4,de_angle; in eval() local
138 dtheta3 = dtheta2*dtheta; in eval()
139 dtheta4 = dtheta3*dtheta; in eval()
142 4.0*k4[type]*dtheta3; in eval()
157 if (EFLAG) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4; in eval()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/ |
| H A D | angle_class2.cpp | 77 double dtheta,dtheta2,dtheta3,dtheta4,de_angle; in compute() local
132 dtheta3 = dtheta2*dtheta; in compute()
133 dtheta4 = dtheta3*dtheta; in compute()
136 4.0*k4[type]*dtheta3; in compute()
151 if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4; in compute()
453 double dtheta3 = dtheta2*dtheta; in single() local
454 double dtheta4 = dtheta3*dtheta; in single()
456 double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4; in single()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MOFFF/ |
| H A D | angle_class2_p6.cpp | 78 double dtheta,dtheta2,dtheta3,dtheta4,dtheta5,dtheta6,de_angle; in compute() local
133 dtheta3 = dtheta2*dtheta; in compute()
134 dtheta4 = dtheta3*dtheta; in compute()
139 4.0*k4[type]*dtheta3 + 5.0*k5[type]*dtheta4 + in compute()
155 if (eflag) eangle = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4 in compute()
470 double dtheta3 = dtheta2*dtheta; in single() local
471 double dtheta4 = dtheta3*dtheta; in single()
475 double energy = k2[type]*dtheta2 + k3[type]*dtheta3 + k4[type]*dtheta4 in single()
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| /dports/biology/protomol/protomol/framework/forces/ |
| H A D | AngleSystemForce.h | 136 Vector3D dtheta3((dr32 * cosTheta - dr12)/(sinTheta*d32)); // atom3 in calcAngle()
146 Vector3D force3(-dtheta3 * dpotdtheta - ureyBradleyforce3); in calcAngle()
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| /dports/biology/protomol/protomol/applications/iSGProtomol-app/forces/ |
| H A D | iSGAngleSystemForce.h | 139 Vector3D dtheta3((dr32 * cosTheta - dr12)/(sinTheta*d32)); // atom3 in calcAngle()
149 Vector3D force3(-dtheta3 * dpotdtheta - ureyBradleyforce3); in calcAngle()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | angle_class2_kokkos.cpp | 204 const F_FLOAT dtheta3 = dtheta2*dtheta; in operator ()() local
205 const F_FLOAT dtheta4 = dtheta3*dtheta; in operator ()()
207 const F_FLOAT de_angle = 2.0*d_k2[type]*dtheta + 3.0*d_k3[type]*dtheta2 + 4.0*d_k4[type]*dtheta3; in operator ()()
223 if (eflag) eangle = d_k2[type]*dtheta2 + d_k3[type]*dtheta3 + d_k4[type]*dtheta4; in operator ()()
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