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add support for </>VELOCITIES command at nodes

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This commit is contained in:
Steve Plimpton
2022-03-30 15:52:55 -06:00
parent faacf575b5
commit 65a083c83d
1 changed files with 14 additions and 1 deletions
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15
src/MDI/mdi_engine.cpp
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@ -325,7 +325,8 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
receive_types();
} else if (strcmp(command,">VELOCITIES") == 0) {
receive_velocities();
if (strcmp(node_engine,"@DEFAULT") == 0) receive_velocities();
else receive_double3(VELOCITY);
// -----------------------------------------------
@ -521,7 +522,9 @@ void MDIEngine::mdi_commands()
MDI_Register_node("@COORDS");
MDI_Register_command("@COORDS","<@");
MDI_Register_command("@COORDS","<COORDS");
MDI_Register_command("@COORDS","<VELOCITIES");
MDI_Register_command("@COORDS",">COORDS");
MDI_Register_command("@COORDS",">VELOCITIES");
MDI_Register_command("@COORDS","@");
MDI_Register_command("@COORDS","@DEFAULT");
MDI_Register_command("@COORDS","@COORDS");
@ -542,8 +545,10 @@ void MDIEngine::mdi_commands()
MDI_Register_command("@FORCES","<KE");
MDI_Register_command("@FORCES","<PE");
MDI_Register_command("@FORCES","<STRESS");
MDI_Register_command("@FORCES","<VELOCITIES");
MDI_Register_command("@FORCES",">FORCES");
MDI_Register_command("@FORCES",">+FORCES");
MDI_Register_command("@FORCES",">VELOCITIES");
MDI_Register_command("@FORCES","@");
MDI_Register_command("@FORCES","@DEFAULT");
MDI_Register_command("@FORCES","@COORDS");
@ -1149,6 +1154,14 @@ void MDIEngine::receive_double3(int which)
f[i][1] += buf3[3*ilocal+1] * mdi2lmp_force;
f[i][2] += buf3[3*ilocal+2] * mdi2lmp_force;
}
} else if (which == VELOCITY) {
double **v = atom->v;
for (int i = 0; i < nlocal; i++) {
ilocal = static_cast<int> (tag[i]) - 1;
v[i][0] = buf3[3*ilocal+0] * mdi2lmp_velocity;
v[i][1] = buf3[3*ilocal+1] * mdi2lmp_velocity;
v[i][2] = buf3[3*ilocal+2] * mdi2lmp_velocity;
}
}
}