| /dports/science/lammps/lammps-stable_29Sep2021/src/INTEL/ |
| H A D | fix_nve_intel.cpp | 68 if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { in initial_integrate()
181 if (atom->rmass) { in reset_dt()
182 const double * const rmass = atom->rmass; in reset_dt() local
185 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
186 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
187 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
200 if (atom->rmass) { in reset_dt()
201 const double * const rmass = atom->rmass; in reset_dt() local
205 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
206 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
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| H A D | fix_nve_asphere_intel.cpp | 199 const double * const rmass = atom->rmass; in reset_dt() local
202 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
203 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
204 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
209 idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); in reset_dt()
212 idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); in reset_dt()
217 const double * const rmass = atom->rmass; in reset_dt() local
221 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
222 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
223 _dtfm[n++] = dtf / rmass[i]; in reset_dt()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/DRUDE/ |
| H A D | fix_drude_transform.cpp | 76 double * rmass = atom->rmass, * mass = atom->mass; in setup() local
80 if (!rmass) { in setup()
147 double * rmass = atom->rmass, * mass = atom->mass; in real_to_reduced() local
174 if (rmass) { in real_to_reduced()
175 mcore = rmass[icore]; in real_to_reduced()
178 rmass[idrude] *= mcore / rmass[icore]; in real_to_reduced()
205 double * rmass = atom->rmass, * mass = atom->mass; in reduced_to_real() local
223 if (rmass) { in reduced_to_real()
224 double s = sqrt(1. - rmass[idrude]/rmass[icore]); in reduced_to_real()
225 rmass[idrude] = 0.5 * rmass[icore] * (1. - s); in reduced_to_real()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
| H A D | fix_nvk.cpp | 72 double *rmass = atom->rmass; in init() local
78 if (rmass) { in init()
81 ke += rmass[i] * (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]); in init()
104 double *rmass = atom->rmass; in initial_integrate() local
117 if (rmass) b_local += MathExtra::dot3(f[i], f[i]) / rmass[i]; in initial_integrate()
133 if (rmass) sm = s / rmass[i]; in initial_integrate()
153 double *rmass = atom->rmass; in final_integrate() local
166 if (rmass) b_local += MathExtra::dot3(f[i], f[i]) / rmass[i]; in final_integrate()
182 if (rmass) sm = s / rmass[i]; in final_integrate()
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| H A D | fix_ffl.cpp | 154 if (!atom->rmass) { in init()
195 double *rmass = atom->rmass, smi, ismi; in ffl_integrate() local
207 if (rmass) smi = sqrt(rmass[i]); in ffl_integrate()
226 if (rmass) ismi = 1.0 / sqrt(rmass[i]); in ffl_integrate()
292 double *rmass = atom->rmass; in initial_integrate() local
302 if (rmass) { in initial_integrate()
305 dtfm = dtf / rmass[i]; in initial_integrate()
337 double *rmass = atom->rmass; in final_integrate() local
344 if (rmass) { in final_integrate()
347 dtfm = dtf / rmass[i]; in final_integrate()
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | compute_gyration_molecule.cpp | 109 double *rmass = atom->rmass; in ComputeGyrationMolecule() local
119 if (rmass) massone = rmass[i]; in ComputeGyrationMolecule()
171 double *rmass = atom->rmass; in compute_vector() local
183 if (rmass) massone = rmass[i]; in compute_vector()
215 double *rmass = atom->rmass; in compute_array() local
227 if (rmass) massone = rmass[i]; in compute_array()
265 double *rmass = atom->rmass; in molcom() local
274 if (rmass) massone = rmass[i]; in molcom()
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| H A D | group.cpp | 711 double *rmass = atom->rmass; in mass() local
755 double *rmass = atom->rmass; in mass() local
948 double *rmass = atom->rmass; in xcm() local
1003 double *rmass = atom->rmass; in xcm() local
1055 double *rmass = atom->rmass; in vcm() local
1104 double *rmass = atom->rmass; in vcm() local
1201 double *rmass = atom->rmass; in ke() local
1252 double *rmass = atom->rmass; in ke() local
1304 double *rmass = atom->rmass; in gyration() local
1344 double *rmass = atom->rmass; in gyration() local
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| H A D | compute_inertia_molecule.cpp | 88 double *rmass = atom->rmass; in ComputeInertiaMolecule() local
98 if (rmass) massone = rmass[i]; in ComputeInertiaMolecule()
146 double *rmass = atom->rmass; in compute_array() local
156 if (rmass) massone = rmass[i]; in compute_array()
183 if (rmass) massone = rmass[i]; in compute_array()
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| H A D | compute_temp.cpp | 112 double *rmass = atom->rmass; in compute_scalar() local
119 if (rmass) { in compute_scalar()
122 t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * rmass[i]; in compute_scalar()
146 double *rmass = atom->rmass; in compute_vector() local
156 if (rmass) massone = rmass[i]; in compute_vector()
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| H A D | fix_nve_asphere.cpp | 177 double *rmass = atom->rmass; in initial_integrate() local
202 dtfm = dtf / rmass[i]; in initial_integrate()
225 inertia[0] = INERTIA_SPHEROID*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); in initial_integrate()
226 inertia[1] = INERTIA_SPHEROID*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); in initial_integrate()
227 inertia[2] = INERTIA_SPHEROID*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); in initial_integrate()
282 double *rmass = atom->rmass; in final_integrate() local
300 dtfm = dtf / rmass[i]; in final_integrate()
317 inertia[0] = INERTIA_SPHEROID*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); in final_integrate()
318 inertia[1] = INERTIA_SPHEROID*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); in final_integrate()
319 inertia[2] = INERTIA_SPHEROID*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); in final_integrate()
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| H A D | compute_com_molecule.cpp | 86 double *rmass = atom->rmass; in ComputeCOMMolecule() local
96 if (rmass) massone = rmass[i]; in ComputeCOMMolecule()
145 double *rmass = atom->rmass; in compute_array() local
150 if (rmass) massone = rmass[i]; in compute_array()
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| H A D | fix_nve_line.cpp | 129 double *rmass = atom->rmass; in initial_integrate() local
144 dtfm = dtf / rmass[i]; in initial_integrate()
152 dtirotate = dtfrotate / (length*length*rmass[i]); in initial_integrate()
173 double *rmass = atom->rmass; in final_integrate() local
187 dtfm = dtf / rmass[i]; in final_integrate()
192 dtirotate = dtfrotate / (length*length*rmass[i]); in final_integrate()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | atom_vec_sphere.cpp | 113 rmass = atom->rmass; in grow_pointers()
124 rmass[ilocal] = 4.0*MY_PI/3.0 * 0.5*0.5*0.5; in create_atom_post()
137 rmass[ilocal] *= 4.0*MY_PI/3.0 * radius_one*radius_one*radius_one; in data_atom_post()
139 if (rmass[ilocal] <= 0.0) in data_atom_post()
154 rmass_one = rmass[ilocal]; in pack_data_pre()
158 rmass[ilocal] = in pack_data_pre()
169 rmass[ilocal] = rmass_one; in pack_data_post()
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| H A D | compute_temp_chunk.cpp | 220 double *rmass = atom->rmass; in compute_scalar() local
332 double *rmass = atom->rmass; in compute_vector() local
345 if (rmass) massone = rmass[i]; in compute_vector()
360 if (rmass) massone = rmass[i]; in compute_vector()
451 double *rmass = atom->rmass; in vcm_compute() local
458 if (rmass) massone = rmass[i]; in vcm_compute()
500 double *rmass = atom->rmass; in temperature() local
588 double *rmass = atom->rmass; in kecom() local
594 if (rmass) { in kecom()
644 double *rmass = atom->rmass; in internal() local
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| H A D | fix_langevin.cpp | 335 double *rmass = atom->rmass; in setup() local
338 if (rmass) { in setup()
385 double *rmass = atom->rmass; in setup() local
388 if (rmass) { in setup()
439 double *rmass = atom->rmass; in post_force() local
449 if (rmass) in post_force()
456 if (rmass) in post_force()
592 double *rmass = atom->rmass; in post_force_templated() local
837 double *rmass = atom->rmass; in omega_thermostat() local
884 double *rmass = atom->rmass; in angmom_thermostat() local
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| H A D | compute_temp.cpp | 79 double *rmass = atom->rmass; in compute_scalar() local
86 if (rmass) { in compute_scalar()
89 t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) * rmass[i]; in compute_scalar()
115 double *rmass = atom->rmass; in compute_vector() local
125 if (rmass) massone = rmass[i]; in compute_vector()
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| H A D | fix_thermal_conductivity.cpp | 174 double *rmass = atom->rmass; in end_of_step() local
189 if (rmass) ke *= 0.5*rmass[i]; in end_of_step()
207 if (rmass) ke *= 0.5*rmass[i]; in end_of_step()
254 if (rmass) sbuf[3] = rmass[j]; in end_of_step()
259 if (rmass) rbuf[3] = rmass[i]; in end_of_step()
282 if (rmass) sbuf[3] = rmass[j]; in end_of_step()
301 if (rmass) sbuf[3] = rmass[j]; in end_of_step()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/ASPHERE/ |
| H A D | fix_nve_asphere.cpp | 74 double *rmass = atom->rmass; in initial_integrate() local
85 dtfm = dtf / rmass[i]; in initial_integrate()
104 inertia[0] = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); in initial_integrate()
105 inertia[1] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); in initial_integrate()
106 inertia[2] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); in initial_integrate()
127 double *rmass = atom->rmass; in final_integrate() local
134 dtfm = dtf / rmass[i]; in final_integrate()
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| H A D | fix_nve_line.cpp | 93 double *rmass = atom->rmass; in initial_integrate() local
108 dtfm = dtf / rmass[i]; in initial_integrate()
116 dtirotate = dtfrotate / (length*length*rmass[i]); in initial_integrate()
137 double *rmass = atom->rmass; in final_integrate() local
151 dtfm = dtf / rmass[i]; in final_integrate()
156 dtirotate = dtfrotate / (length*length*rmass[i]); in final_integrate()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/DPD-MESO/ |
| H A D | fix_mvv_dpd.cpp | 81 double *rmass = atom->rmass; in initial_integrate() local
90 if (rmass) dtfm = dtf / rmass[i]; in initial_integrate()
114 double *rmass = atom->rmass; in final_integrate() local
123 if (rmass) dtfm = dtf / rmass[i]; in final_integrate()
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| H A D | fix_mvv_tdpd.cpp | 89 double *rmass = atom->rmass; in initial_integrate() local
98 if (rmass) dtfm = dtf / rmass[i]; in initial_integrate()
129 double *rmass = atom->rmass; in final_integrate() local
138 if (rmass) dtfm = dtf / rmass[i]; in final_integrate()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/MISC/ |
| H A D | compute_viscosity_cos.cpp | 90 double *rmass = atom->rmass; in calc_V() local
102 if (rmass) massone = rmass[i]; in calc_V()
125 double *rmass = atom->rmass; in compute_scalar() local
138 if (rmass) massone = rmass[i]; in compute_scalar()
167 double *rmass = atom->rmass; in compute_vector() local
179 if (rmass) massone = rmass[i]; in compute_vector()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/GPU/ |
| H A D | fix_nve_gpu.cpp | 93 if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { in initial_integrate()
136 if (igroup != 0 || atom->ntypes != 1 || atom->rmass) { in final_integrate()
164 if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { in final_integrate()
191 if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) { in reset_dt()
233 if (atom->rmass) { in reset_dt_omp()
234 const double * const rmass = atom->rmass; in reset_dt_omp() local
237 const double dtfir = dtfo / rmass[i]; in reset_dt_omp()
254 if (atom->rmass) { in reset_dt_omp()
255 const double * const rmass = atom->rmass; in reset_dt_omp() local
259 const double dtfir = dtfo / rmass[i]; in reset_dt_omp()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/CG-DNA/ |
| H A D | fix_nve_dot.cpp | 73 double *rmass = atom->rmass; in initial_integrate() local
86 dthlfm = dthlf / rmass[i]; in initial_integrate()
116 inertia[0] = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]); in initial_integrate()
117 inertia[1] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]); in initial_integrate()
118 inertia[2] = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]); in initial_integrate()
154 double *rmass = atom->rmass; in final_integrate() local
167 dthlfm = dthlf / rmass[i]; in final_integrate()
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| /dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
| H A D | fix_nve_omp.cpp | 43 if (atom->rmass) { in initial_integrate()
44 const double * const rmass = atom->rmass; in initial_integrate() local
50 const double dtfm = dtf / rmass[i]; in initial_integrate()
89 if (atom->rmass) { in final_integrate()
90 const double * const rmass = atom->rmass; in final_integrate() local
96 const double dtfm = dtf / rmass[i]; in final_integrate()
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