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Searched refs:edihedral (Results 1 – 25 of 36) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/
H A Ddihedral_class2_omp.cpp88 double edihedral; in eval() local
100 edihedral = 0.0; in eval()
250 if (EFLAG) edihedral = k1[type]*(1.0 - cos(dphi1)) + in eval()
356 if (EFLAG) edihedral += db * sumbte; in eval()
378 if (EFLAG) edihedral += db * (bt1+bt2+bt3); in eval()
400 if (EFLAG) edihedral += db * (bt1+bt2+bt3); in eval()
422 if (EFLAG) edihedral += da * (at1+at2+at3); in eval()
443 if (EFLAG) edihedral += da * (at1+at2+at3); in eval()
461 if (EFLAG) edihedral += aat_k[type]*da1*da2*cosphi; in eval()
480 if (EFLAG) edihedral += bb13t_k[type]*dr1*dr2; in eval()
[all …]
H A Ddihedral_cosine_shift_exp_omp.cpp89 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
96 edihedral = 0.0; in eval()
171 if (EFLAG) edihedral = -0.125*(1+cccpsss)*(4+aa*(cccpsss-1))*uumin; in eval()
175 if (EFLAG) edihedral = opt1[type]*(1-exp2); in eval()
243 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_fourier_omp.cpp87 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
93 edihedral = 0.0; in eval()
161 edihedral = 0.0; in eval()
184 if (EFLAG) edihedral += k[type][j] * p_; in eval()
253 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_table_omp.cpp151 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
212 edihedral = 0.0; in eval()
340 if (EFLAG) edihedral = u; in eval()
382 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_harmonic_omp.cpp89 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
95 edihedral = 0.0; in eval()
182 if (EFLAG) edihedral = k[type] * p; in eval()
250 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_helix_omp.cpp91 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
98 edihedral = 0.0; in eval()
202 if (EFLAG) edihedral = aphi[type]*(1.0 - c) + bphi[type]*(1.0 + cos(3.0*phi)) + in eval()
262 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_multi_harmonic_omp.cpp89 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
96 edihedral = 0.0; in eval()
192 edihedral = a1[type] + c*(a2[type] + c*(a3[type] + c*(a4[type] + c*a5[type]))); in eval()
251 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_quadratic_omp.cpp91 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
98 edihedral = 0.0; in eval()
210 if (EFLAG) edihedral = p; in eval()
269 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_nharmonic_omp.cpp88 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
95 edihedral = 0.0; in eval()
197 if (EFLAG) edihedral = p; in eval()
255 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_opls_omp.cpp90 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
97 edihedral = 0.0; in eval()
205 if (EFLAG) edihedral = k1[type]*(1.0 + c) + k2[type]*(1.0 - cos(2.0*phi)) in eval()
266 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
H A Ddihedral_charmm_omp.cpp95 double edihedral,f1[3],f2[3],f3[3],f4[3]; in eval() local
104 ecoul = evdwl = edihedral = 0.0; in eval()
194 if (EFLAG) edihedral = k[type] * p; in eval()
262 ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,edihedral,f1,f3,f4, in eval()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Ddihedral.cpp165 double edihedral, double *f1, double *f3, double *f4, in ev_tally() argument
174 if (newton_bond) energy += edihedral; in ev_tally()
176 edihedralquarter = 0.25*edihedral; in ev_tally()
184 edihedralquarter = 0.25*edihedral; in ev_tally()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Ddihedral_harmonic_kokkos.cpp246 E_FLOAT edihedral = 0.0; in operator ()() local
247 if (eflag) edihedral = d_k[type] * p; in operator ()()
316 ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4, in operator ()()
410 F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, in ev_tally() argument
424 if (newton_bond) ev.evdwl += edihedral; in ev_tally()
426 edihedralquarter = 0.25*edihedral; in ev_tally()
434 edihedralquarter = 0.25*edihedral; in ev_tally()
H A Ddihedral_opls_kokkos.cpp266 E_FLOAT edihedral = 0.0; in operator ()() local
267 if (eflag) edihedral = p; in operator ()()
327 ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4, in operator ()()
415 F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4, in ev_tally() argument
429 if (newton_bond) ev.evdwl += edihedral; in ev_tally()
431 edihedralquarter = 0.25*edihedral; in ev_tally()
439 edihedralquarter = 0.25*edihedral; in ev_tally()
H A Ddihedral_class2_kokkos.cpp344 F_FLOAT edihedral = 0.0; in operator ()() local
460 if (eflag) edihedral += db * sumbte; in operator ()()
482 if (eflag) edihedral += db * (bt1+bt2+bt3); in operator ()()
504 if (eflag) edihedral += db * (bt1+bt2+bt3); in operator ()()
526 if (eflag) edihedral += da * (at1+at2+at3); in operator ()()
547 if (eflag) edihedral += da * (at1+at2+at3); in operator ()()
584 if (eflag) edihedral += d_bb13t_k[type]*dr1*dr2; in operator ()()
639 ev_tally(ev,i1,i2,i3,i4,edihedral,f1,f3,f4, in operator ()()
1025 if (newton_bond) ev.evdwl += edihedral; in ev_tally()
1027 edihedralquarter = 0.25*edihedral; in ev_tally()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-MOLECULE/
H A Ddihedral_cosine_shift_exp.cpp65 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
72 edihedral = 0.0; in compute()
152 if (eflag) edihedral = -0.125*(1+cccpsss)*(4+aa*(cccpsss-1))*uumin; in compute()
158 if (eflag) edihedral = opt1[type]*(1-exp2); in compute()
226 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
H A Ddihedral_quadratic.cpp63 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
70 edihedral = 0.0; in compute()
185 if (eflag) edihedral = p; in compute()
244 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
H A Ddihedral_nharmonic.cpp63 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
70 edihedral = 0.0; in compute()
175 if (eflag) edihedral = p; in compute()
233 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
H A Ddihedral_helix.cpp64 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
71 edihedral = 0.0; in compute()
180 if (eflag) edihedral = p; in compute()
239 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
H A Ddihedral_fourier.cpp74 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
150 edihedral = 0.0; in compute()
174 if (eflag) edihedral += k[type][j] * p_; in compute()
243 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/MOLECULE/
H A Ddihedral_harmonic.cpp62 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
68 edihedral = 0.0; in compute()
158 if (eflag) edihedral = k[type] * p; in compute()
226 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
H A Ddihedral_multi_harmonic.cpp62 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
69 edihedral = 0.0; in compute()
168 if (eflag) edihedral = p; in compute()
227 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
H A Ddihedral_opls.cpp62 double edihedral,f1[3],f2[3],f3[3],f4[3]; in compute() local
69 edihedral = 0.0; in compute()
182 if (eflag) edihedral = p; in compute()
241 ev_tally(i1,i2,i3,i4,nlocal,newton_bond,edihedral,f1,f3,f4, in compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/CLASS2/
H A Ddihedral_class2.cpp108 double edihedral; in compute() local
120 edihedral = 0.0; in compute()
273 if (eflag) edihedral = k1[type]*(1.0 - cos(dphi1)) + in compute()
379 if (eflag) edihedral += db * sumbte; in compute()
401 if (eflag) edihedral += db * (bt1+bt2+bt3); in compute()
423 if (eflag) edihedral += db * (bt1+bt2+bt3); in compute()
445 if (eflag) edihedral += da * (at1+at2+at3); in compute()
466 if (eflag) edihedral += da * (at1+at2+at3); in compute()
484 if (eflag) edihedral += aat_k[type]*da1*da2*cosphi; in compute()
503 if (eflag) edihedral += bb13t_k[type]*dr1*dr2; in compute()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Ddihedral.cpp186 double edihedral, double *f1, double *f3, double *f4, in ev_tally() argument
195 if (newton_bond) energy += edihedral; in ev_tally()
197 edihedralquarter = 0.25*edihedral; in ev_tally()
205 edihedralquarter = 0.25*edihedral; in ev_tally()

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