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Searched refs:masstotal (Results 1 – 25 of 119) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dfix_heat.cpp135 masstotal = group->mass(igroup); in init()
136 if (masstotal <= 0.0) in init()
202 (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); in end_of_step()
237 (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); in end_of_step()
250 vsub[0] /= masstotal; in end_of_step()
251 vsub[1] /= masstotal; in end_of_step()
252 vsub[2] /= masstotal; in end_of_step()
267 (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); in end_of_step()
280 vsub[0] /= masstotal; in end_of_step()
281 vsub[1] /= masstotal; in end_of_step()
[all …]
H A Dcompute_vcm_chunk.cpp33 idchunk(nullptr), massproc(nullptr), masstotal(nullptr), vcm(nullptr), vcmall(nullptr) in ComputeVCMChunk()
64 memory->destroy(masstotal); in ~ComputeVCMChunk()
144 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
147 if (masstotal[i] > 0.0) { in compute_array()
148 vcmall[i][0] /= masstotal[i]; in compute_array()
149 vcmall[i][1] /= masstotal[i]; in compute_array()
150 vcmall[i][2] /= masstotal[i]; in compute_array()
218 memory->destroy(masstotal); in allocate()
223 memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); in allocate()
H A Dcompute_gyration.cpp51 masstotal = group->mass(igroup); in init()
61 if (group->dynamic[igroup]) masstotal = group->mass(igroup); in compute_scalar()
62 group->xcm(igroup,masstotal,xcm); in compute_scalar()
63 scalar = group->gyration(igroup,masstotal,xcm); in compute_scalar()
78 group->xcm(igroup,masstotal,xcm); in compute_vector()
113 if (masstotal > 0.0) in compute_vector()
115 vector[i] /= masstotal; in compute_vector()
H A Dcompute_com_chunk.cpp35 idchunk(nullptr), masstotal(nullptr), massproc(nullptr), com(nullptr), comall(nullptr) in ComputeCOMChunk()
66 memory->destroy(masstotal); in ~ComputeCOMChunk()
149 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
152 if (masstotal[i] > 0.0) { in compute_array()
153 comall[i][0] /= masstotal[i]; in compute_array()
154 comall[i][1] /= masstotal[i]; in compute_array()
155 comall[i][2] /= masstotal[i]; in compute_array()
223 memory->destroy(masstotal); in allocate()
228 memory->create(masstotal,maxchunk,"com/chunk:masstotal"); in allocate()
H A Dcompute_gyration_chunk.cpp81 memory->destroy(masstotal); in ~ComputeGyrationChunk()
144 if (masstotal[i] > 0.0) in compute_vector()
145 rgall[i] = sqrt(rgall[i]/masstotal[i]); in compute_vector()
194 if (masstotal[i] > 0.0) { in compute_array()
196 rgtall[i][j] = rgtall[i][j]/masstotal[i]; in compute_array()
258 if (masstotal[i] > 0.0) { in com_chunk()
259 comall[i][0] /= masstotal[i]; in com_chunk()
260 comall[i][1] /= masstotal[i]; in com_chunk()
261 comall[i][2] /= masstotal[i]; in com_chunk()
329 memory->destroy(masstotal); in allocate()
[all …]
H A Dcompute_angmom_chunk.cpp33 …idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), angmom(nul… in ComputeAngmomChunk()
62 memory->destroy(masstotal); in ~ComputeAngmomChunk()
134 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
138 if (masstotal[i] > 0.0) { in compute_array()
139 comall[i][0] /= masstotal[i]; in compute_array()
140 comall[i][1] /= masstotal[i]; in compute_array()
141 comall[i][2] /= masstotal[i]; in compute_array()
231 memory->destroy(masstotal); in allocate()
238 memory->create(masstotal,maxchunk,"angmom/chunk:masstotal"); in allocate()
H A Dcompute_inertia_chunk.cpp32 idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), in ComputeInertiaChunk()
62 memory->destroy(masstotal); in ~ComputeInertiaChunk()
134 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
138 if (masstotal[i] > 0.0) { in compute_array()
139 comall[i][0] /= masstotal[i]; in compute_array()
140 comall[i][1] /= masstotal[i]; in compute_array()
141 comall[i][2] /= masstotal[i]; in compute_array()
233 memory->destroy(masstotal); in allocate()
240 memory->create(masstotal,maxchunk,"inertia/chunk:masstotal"); in allocate()
H A Dcompute_torque_chunk.cpp32 …idchunk(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nullptr), torque(nul… in ComputeTorqueChunk()
61 memory->destroy(masstotal); in ~ComputeTorqueChunk()
133 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
137 if (masstotal[i] > 0.0) { in compute_array()
138 comall[i][0] /= masstotal[i]; in compute_array()
139 comall[i][1] /= masstotal[i]; in compute_array()
140 comall[i][2] /= masstotal[i]; in compute_array()
228 memory->destroy(masstotal); in allocate()
235 memory->create(masstotal,maxchunk,"torque/chunk:masstotal"); in allocate()
H A Dfix_spring.cpp129 masstotal = group->mass(igroup); in init()
175 group->xcm(igroup,masstotal,xcm); in spring_tether()
201 if (masstotal > 0.0) { in spring_tether()
202 fx /= masstotal; in spring_tether()
203 fy /= masstotal; in spring_tether()
204 fz /= masstotal; in spring_tether()
249 group->xcm(igroup,masstotal,xcm); in spring_couple()
283 if (masstotal > 0.0) { in spring_couple()
284 fx /= masstotal; in spring_couple()
285 fy /= masstotal; in spring_couple()
[all …]
H A Dcompute_dipole.cpp80 double masstotal = 0.0; in compute_vector() local
103 MPI_Allreduce(&massproc, &masstotal, 1, MPI_DOUBLE, MPI_SUM, world); in compute_vector()
107 if (masstotal > 0.0) { in compute_vector()
108 com[0] /= masstotal; in compute_vector()
109 com[1] /= masstotal; in compute_vector()
110 com[2] /= masstotal; in compute_vector()
H A Dcompute_dipole_chunk.cpp40 idchunk(nullptr), massproc(nullptr), masstotal(nullptr), chrgproc(nullptr), in ComputeDipoleChunk()
80 memory->destroy(masstotal); in ~ComputeDipoleChunk()
165 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
170 if (masstotal[i] > 0.0) { in compute_array()
171 comall[i][0] /= masstotal[i]; in compute_array()
172 comall[i][1] /= masstotal[i]; in compute_array()
173 comall[i][2] /= masstotal[i]; in compute_array()
275 memory->destroy(masstotal); in allocate()
284 memory->create(masstotal,maxchunk,"dipole/chunk:masstotal"); in allocate()
H A Dcompute_msd_chunk.cpp35 …idchunk(nullptr), id_fix(nullptr), massproc(nullptr), masstotal(nullptr), com(nullptr), comall(nul… in ComputeMSDChunk()
75 memory->destroy(masstotal); in ~ComputeMSDChunk()
186 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
190 if (masstotal[i] > 0.0) { in compute_array()
191 comall[i][0] /= masstotal[i]; in compute_array()
192 comall[i][1] /= masstotal[i]; in compute_array()
193 comall[i][2] /= masstotal[i]; in compute_array()
279 memory->create(masstotal,nchunk,"msd/chunk:masstotal"); in allocate()
H A Dcompute_com.cpp47 masstotal = group->mass(igroup); in init()
55 if (group->dynamic[igroup]) masstotal = group->mass(igroup); in compute_vector()
57 group->xcm(igroup,masstotal,vector); in compute_vector()
H A Dcompute_omega_chunk.cpp36 idchunk(nullptr),massproc(nullptr),masstotal(nullptr),com(nullptr),comall(nullptr), in ComputeOmegaChunk()
66 memory->destroy(masstotal); in ~ComputeOmegaChunk()
143 MPI_Allreduce(massproc,masstotal,nchunk,MPI_DOUBLE,MPI_SUM,world); in compute_array()
147 if (masstotal[i] > 0.0) { in compute_array()
148 comall[i][0] /= masstotal[i]; in compute_array()
149 comall[i][1] /= masstotal[i]; in compute_array()
150 comall[i][2] /= masstotal[i]; in compute_array()
356 memory->destroy(masstotal); in allocate()
366 memory->create(masstotal,maxchunk,"omega/chunk:masstotal"); in allocate()
H A Dfix_spring_chunk.cpp163 double *masstotal = ccom->masstotal; in post_force() local
190 if (masstotal[m]) { in post_force()
191 fcom[m][0] = k_spring*dx/r / masstotal[m]; in post_force()
192 fcom[m][1] = k_spring*dy/r / masstotal[m]; in post_force()
193 fcom[m][2] = k_spring*dz/r / masstotal[m]; in post_force()
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/
H A Dfix_spring_rg.cpp69 masstotal = group->mass(igroup); in init()
76 group->xcm(igroup,masstotal,xcm); in init()
77 rg0 = group->gyration(igroup,masstotal,xcm); in init()
108 masstotal = group->mass(igroup); in post_force()
109 group->xcm(igroup,masstotal,xcm); in post_force()
110 double rg = group->gyration(igroup,masstotal,xcm); in post_force()
136 if (masstotal > 0.0) { in post_force()
137 if (rmass) massfrac = rmass[i]/masstotal; in post_force()
138 else massfrac = mass[type[i]]/masstotal; in post_force()
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dcompute_gyration.cpp82 masstotal = group->mass(igroup); in init()
92 group->xcm(igroup,masstotal,xcm); in compute_scalar()
93 scalar = group->gyration(igroup,masstotal,xcm); in compute_scalar()
108 group->xcm(igroup,masstotal,xcm); in compute_vector()
143 if (masstotal == 0.0) return; in compute_vector()
144 for (int i = 0; i < 6; i++) vector[i] /= masstotal; in compute_vector()
H A Dfix_spring_rg.cpp93 masstotal = group->mass(igroup); in init()
100 group->xcm(igroup,masstotal,xcm); in init()
101 rg0 = group->gyration(igroup,masstotal,xcm); in init()
133 group->xcm(igroup,masstotal,xcm); in post_force()
134 double rg = group->gyration(igroup,masstotal,xcm); in post_force()
159 massfrac = mass[type[i]]/masstotal; in post_force()
H A Dcompute_com_molecule.cpp75 memory->create(masstotal,nmolecules,"com/molecule:masstotal"); in ComputeCOMMolecule()
104 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeCOMMolecule()
112 memory->destroy(masstotal); in ~ComputeCOMMolecule()
164 comall[i][0] /= masstotal[i]; in compute_array()
165 comall[i][1] /= masstotal[i]; in compute_array()
166 comall[i][2] /= masstotal[i]; in compute_array()
H A Dcompute_msd_molecule.cpp75 memory->create(masstotal,nmolecules,"msd/molecule:masstotal"); in ComputeMSDMolecule()
106 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeMSDMolecule()
125 memory->destroy(masstotal); in ~ComputeMSDMolecule()
181 comall[i][0] /= masstotal[i]; in compute_array()
182 comall[i][1] /= masstotal[i]; in compute_array()
183 comall[i][2] /= masstotal[i]; in compute_array()
H A Dfix_spring.cpp161 masstotal = group->mass(igroup); in init()
205 group->xcm(igroup,masstotal,xcm); in spring_tether()
231 fx /= masstotal; in spring_tether()
232 fy /= masstotal; in spring_tether()
233 fz /= masstotal; in spring_tether()
270 group->xcm(igroup,masstotal,xcm); in spring_couple()
301 fx /= masstotal; in spring_couple()
302 fy /= masstotal; in spring_couple()
303 fz /= masstotal; in spring_couple()
H A Dcompute_gyration_molecule.cpp81 memory->create(masstotal,nmolecules,"gyration/molecule:masstotal"); in ComputeGyrationMolecule()
127 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeGyrationMolecule()
135 memory->destroy(masstotal); in ~ComputeGyrationMolecule()
190 for (i = 0; i < nmolecules; i++) vector[i] = sqrt(vector[i]/masstotal[i]); in compute_vector()
243 array[i][j] /= masstotal[i]; in compute_array()
284 comall[i][0] /= masstotal[i]; in molcom()
285 comall[i][1] /= masstotal[i]; in molcom()
286 comall[i][2] /= masstotal[i]; in molcom()
H A Dcompute_inertia_molecule.cpp75 memory->create(masstotal,nmolecules,"inertia/molecule:masstotal"); in ComputeInertiaMolecule()
106 MPI_Allreduce(massproc,masstotal,nmolecules,MPI_DOUBLE,MPI_SUM,world); in ComputeInertiaMolecule()
114 memory->destroy(masstotal); in ~ComputeInertiaMolecule()
170 comall[i][0] /= masstotal[i]; in compute_array()
171 comall[i][1] /= masstotal[i]; in compute_array()
172 comall[i][2] /= masstotal[i]; in compute_array()
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/
H A Dcompute_temp_rotate.cpp62 masstotal = group->mass(igroup); in init()
97 if (dynamic) masstotal = group->mass(igroup); in compute_scalar()
98 group->vcm(igroup,masstotal,vcm); in compute_scalar()
99 group->xcm(igroup,masstotal,xcm); in compute_scalar()
160 if (dynamic) masstotal = group->mass(igroup); in compute_vector()
161 group->vcm(igroup,masstotal,vcm); in compute_vector()
162 group->xcm(igroup,masstotal,xcm); in compute_vector()
/dports/science/lammps/lammps-stable_29Sep2021/src/MC/
H A Dfix_tfmc.cpp171 double masstotal; in initial_integrate() local
230 if (comflag || rotflag) masstotal = group->mass(igroup); in initial_integrate()
235 if (masstotal > 0.0) { in initial_integrate()
236 xcm_dall[0] /= masstotal; in initial_integrate()
237 xcm_dall[1] /= masstotal; in initial_integrate()
238 xcm_dall[2] /= masstotal; in initial_integrate()
257 group->xcm(igroup,masstotal,cm); in initial_integrate()

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