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Update style of MDI function calls

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This commit is contained in:
taylor-a-barnes
2021-05-12 14:59:59 -04:00
parent 74db24110f
commit 6f9f13c97b
2 changed files with 141 additions and 141 deletions
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54
src/USER-MDI/fix_mdi_engine.cpp
View File

@ -78,7 +78,7 @@ FixMDIEngine::FixMDIEngine(LAMMPS *lmp, int narg, char **arg) :
master = (comm->me==0) ? 1 : 0;
MDI_Accept_Communicator(&driver_socket);
MDI_Accept_communicator(&driver_socket);
if (driver_socket <= 0) error->all(FLERR,"Unable to connect to driver");
// create computes for KE and PE
@ -220,7 +220,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
int command_exists = 1;
if (master) {
ierr = MDI_Check_Command_Exists(current_node, command,
ierr = MDI_Check_command_exists(current_node, command,
MDI_COMM_NULL, &command_exists);
}
if (ierr != 0)
@ -236,7 +236,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
if (strcmp(command,"STATUS") == 0 ) {
if (master) {
ierr = MDI_Send_Command("READY", mdicomm);
ierr = MDI_Send_command("READY", mdicomm);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to return status to driver");
}
@ -415,7 +415,7 @@ char *FixMDIEngine::engine_mode(const char *node)
// read the next command from the driver
// all procs call this, but only proc 0 receives the command
ierr = MDI_Recv_Command(command, driver_socket);
ierr = MDI_Recv_command(command, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to receive command from driver");
@ -452,11 +452,11 @@ void FixMDIEngine::receive_coordinates(Error* error)
if (lmpunits == REAL) {
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
posconv=force->angstrom/angstrom_to_bohr;
} else if (lmpunits == METAL) {
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
posconv=force->angstrom/angstrom_to_bohr;
}
@ -510,11 +510,11 @@ void FixMDIEngine::send_coordinates(Error* error)
double posconv;
if (lmpunits == REAL) {
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
posconv=force->angstrom/angstrom_to_bohr;
} else if (lmpunits == METAL) {
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
posconv=force->angstrom/angstrom_to_bohr;
}
@ -596,17 +596,17 @@ void FixMDIEngine::send_energy(Error* error)
double energy_conv;
if (lmpunits == REAL) {
double kelvin_to_hartree;
MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
energy_conv = kelvin_to_hartree/force->boltz;
} else if (lmpunits == METAL) {
double ev_to_hartree;
MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree);
MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree);
energy_conv = ev_to_hartree;
}
double kelvin_to_hartree;
MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
double potential_energy = pe->compute_scalar();
double kinetic_energy = ke->compute_scalar();
@ -633,11 +633,11 @@ void FixMDIEngine::send_pe(Error* error)
double energy_conv;
if (lmpunits == REAL) {
double kelvin_to_hartree;
MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
energy_conv = kelvin_to_hartree/force->boltz;
} else if (lmpunits == METAL) {
double ev_to_hartree;
MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree);
MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree);
energy_conv = ev_to_hartree;
}
@ -662,11 +662,11 @@ void FixMDIEngine::send_ke(Error* error)
double energy_conv;
if (lmpunits == REAL) {
double kelvin_to_hartree;
MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
energy_conv = kelvin_to_hartree/force->boltz;
} else if (lmpunits == METAL) {
double ev_to_hartree;
MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree);
MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree);
energy_conv = ev_to_hartree;
}
@ -771,14 +771,14 @@ void FixMDIEngine::send_forces(Error* error)
if (lmpunits == REAL) {
double kelvin_to_hartree;
double angstrom_to_bohr;
MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr);
} else if (lmpunits == METAL) {
double ev_to_hartree;
double angstrom_to_bohr;
MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree);
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
force_conv = ev_to_hartree / angstrom_to_bohr;
}
@ -864,14 +864,14 @@ void FixMDIEngine::receive_forces(Error* error, int mode)
if (lmpunits == REAL) {
double kelvin_to_hartree;
double angstrom_to_bohr;
MDI_Conversion_Factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
force_conv=(kelvin_to_hartree/force->boltz)*(force->angstrom/angstrom_to_bohr);
} else if (lmpunits == METAL) {
double ev_to_hartree;
double angstrom_to_bohr;
MDI_Conversion_Factor("electron_volt", "hartree", &ev_to_hartree);
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
force_conv = ev_to_hartree / angstrom_to_bohr;
}
@ -914,7 +914,7 @@ void FixMDIEngine::receive_forces(Error* error, int mode)
void FixMDIEngine::send_cell(Error* error)
{
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
double celldata[9];
@ -958,7 +958,7 @@ void FixMDIEngine::receive_cell(Error* error)
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
double unit_conv = force->angstrom * angstrom_to_bohr;
for (int icell=0; icell < 9; icell++) {
celldata[icell] /= unit_conv;
@ -992,7 +992,7 @@ void FixMDIEngine::receive_cell(Error* error)
void FixMDIEngine::send_celldispl(Error* error)
{
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
double celldata[3];
@ -1028,7 +1028,7 @@ void FixMDIEngine::receive_celldispl(Error* error)
MPI_Bcast(&celldata[0],3,MPI_DOUBLE,0,world);
double angstrom_to_bohr;
MDI_Conversion_Factor("angstrom", "bohr", &angstrom_to_bohr);
MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr);
double unit_conv = force->angstrom * angstrom_to_bohr;
double old_boxlo[3];

228
src/USER-MDI/mdi_engine.cpp
View File

@ -49,132 +49,132 @@ void MDIEngine::command(int narg, char **arg)
// default node and its commands
MDI_Register_Node("@DEFAULT");
MDI_Register_Command("@DEFAULT", "<@");
MDI_Register_Command("@DEFAULT", "<CELL");
MDI_Register_Command("@DEFAULT", "<CELL_DISPL");
MDI_Register_Command("@DEFAULT", "<CHARGES");
MDI_Register_Command("@DEFAULT", "<COORDS");
MDI_Register_Command("@DEFAULT", "<LABELS");
MDI_Register_Command("@DEFAULT", "<MASSES");
MDI_Register_Command("@DEFAULT", "<NATOMS");
MDI_Register_Command("@DEFAULT", "<TYPES");
MDI_Register_Command("@DEFAULT", ">CELL");
MDI_Register_Command("@DEFAULT", ">CELL_DISPL");
MDI_Register_Command("@DEFAULT", ">COORDS");
MDI_Register_Command("@DEFAULT", "@INIT_MD");
MDI_Register_Command("@DEFAULT", "@INIT_OPTG");
MDI_Register_Command("@DEFAULT", "EXIT");
MDI_Register_node("@DEFAULT");
MDI_Register_command("@DEFAULT", "<@");
MDI_Register_command("@DEFAULT", "<CELL");
MDI_Register_command("@DEFAULT", "<CELL_DISPL");
MDI_Register_command("@DEFAULT", "<CHARGES");
MDI_Register_command("@DEFAULT", "<COORDS");
MDI_Register_command("@DEFAULT", "<LABELS");
MDI_Register_command("@DEFAULT", "<MASSES");
MDI_Register_command("@DEFAULT", "<NATOMS");
MDI_Register_command("@DEFAULT", "<TYPES");
MDI_Register_command("@DEFAULT", ">CELL");
MDI_Register_command("@DEFAULT", ">CELL_DISPL");
MDI_Register_command("@DEFAULT", ">COORDS");
MDI_Register_command("@DEFAULT", "@INIT_MD");
MDI_Register_command("@DEFAULT", "@INIT_OPTG");
MDI_Register_command("@DEFAULT", "EXIT");
// node for setting up and running a dynamics simulation
MDI_Register_Node("@INIT_MD");
MDI_Register_Command("@INIT_MD", "<@");
MDI_Register_Command("@INIT_MD", "<CELL");
MDI_Register_Command("@INIT_MD", "<CELL_DISPL");
MDI_Register_Command("@INIT_MD", "<CHARGES");
MDI_Register_Command("@INIT_MD", "<COORDS");
MDI_Register_Command("@INIT_MD", "<ENERGY");
MDI_Register_Command("@INIT_MD", "<FORCES");
MDI_Register_Command("@INIT_MD", "<KE");
MDI_Register_Command("@INIT_MD", "<LABELS");
MDI_Register_Command("@INIT_MD", "<MASSES");
MDI_Register_Command("@INIT_MD", "<NATOMS");
MDI_Register_Command("@INIT_MD", "<PE");
MDI_Register_Command("@INIT_MD", "<TYPES");
MDI_Register_Command("@INIT_MD", ">CELL");
MDI_Register_Command("@INIT_MD", ">CELL_DISPL");
MDI_Register_Command("@INIT_MD", ">COORDS");
MDI_Register_Command("@INIT_MD", ">FORCES");
MDI_Register_Command("@INIT_MD", ">+FORCES");
MDI_Register_Command("@INIT_MD", "@");
MDI_Register_Command("@INIT_MD", "@COORDS");
MDI_Register_Command("@INIT_MD", "@DEFAULT");
MDI_Register_Command("@INIT_MD", "@FORCES");
MDI_Register_Command("@INIT_MD", "EXIT");
MDI_Register_node("@INIT_MD");
MDI_Register_command("@INIT_MD", "<@");
MDI_Register_command("@INIT_MD", "<CELL");
MDI_Register_command("@INIT_MD", "<CELL_DISPL");
MDI_Register_command("@INIT_MD", "<CHARGES");
MDI_Register_command("@INIT_MD", "<COORDS");
MDI_Register_command("@INIT_MD", "<ENERGY");
MDI_Register_command("@INIT_MD", "<FORCES");
MDI_Register_command("@INIT_MD", "<KE");
MDI_Register_command("@INIT_MD", "<LABELS");
MDI_Register_command("@INIT_MD", "<MASSES");
MDI_Register_command("@INIT_MD", "<NATOMS");
MDI_Register_command("@INIT_MD", "<PE");
MDI_Register_command("@INIT_MD", "<TYPES");
MDI_Register_command("@INIT_MD", ">CELL");
MDI_Register_command("@INIT_MD", ">CELL_DISPL");
MDI_Register_command("@INIT_MD", ">COORDS");
MDI_Register_command("@INIT_MD", ">FORCES");
MDI_Register_command("@INIT_MD", ">+FORCES");
MDI_Register_command("@INIT_MD", "@");
MDI_Register_command("@INIT_MD", "@COORDS");
MDI_Register_command("@INIT_MD", "@DEFAULT");
MDI_Register_command("@INIT_MD", "@FORCES");
MDI_Register_command("@INIT_MD", "EXIT");
// node for setting up and running a minimization
MDI_Register_Node("@INIT_OPTG");
MDI_Register_Command("@INIT_OPTG", "<@");
MDI_Register_Command("@INIT_OPTG", "<CELL");
MDI_Register_Command("@INIT_OPTG", "<CELL_DISPL");
MDI_Register_Command("@INIT_OPTG", "<CHARGES");
MDI_Register_Command("@INIT_OPTG", "<COORDS");
MDI_Register_Command("@INIT_OPTG", "<ENERGY");
MDI_Register_Command("@INIT_OPTG", "<FORCES");
MDI_Register_Command("@INIT_OPTG", "<KE");
MDI_Register_Command("@INIT_OPTG", "<LABELS");
MDI_Register_Command("@INIT_OPTG", "<MASSES");
MDI_Register_Command("@INIT_OPTG", "<NATOMS");
MDI_Register_Command("@INIT_OPTG", "<PE");
MDI_Register_Command("@INIT_OPTG", "<TYPES");
MDI_Register_Command("@INIT_OPTG", ">CELL");
MDI_Register_Command("@INIT_OPTG", ">CELL_DISPL");
MDI_Register_Command("@INIT_OPTG", ">COORDS");
MDI_Register_Command("@INIT_OPTG", ">FORCES");
MDI_Register_Command("@INIT_OPTG", ">+FORCES");
MDI_Register_Command("@INIT_OPTG", "@");
MDI_Register_Command("@INIT_OPTG", "@COORDS");
MDI_Register_Command("@INIT_OPTG", "@DEFAULT");
MDI_Register_Command("@INIT_OPTG", "@FORCES");
MDI_Register_Command("@INIT_OPTG", "EXIT");
MDI_Register_node("@INIT_OPTG");
MDI_Register_command("@INIT_OPTG", "<@");
MDI_Register_command("@INIT_OPTG", "<CELL");
MDI_Register_command("@INIT_OPTG", "<CELL_DISPL");
MDI_Register_command("@INIT_OPTG", "<CHARGES");
MDI_Register_command("@INIT_OPTG", "<COORDS");
MDI_Register_command("@INIT_OPTG", "<ENERGY");
MDI_Register_command("@INIT_OPTG", "<FORCES");
MDI_Register_command("@INIT_OPTG", "<KE");
MDI_Register_command("@INIT_OPTG", "<LABELS");
MDI_Register_command("@INIT_OPTG", "<MASSES");
MDI_Register_command("@INIT_OPTG", "<NATOMS");
MDI_Register_command("@INIT_OPTG", "<PE");
MDI_Register_command("@INIT_OPTG", "<TYPES");
MDI_Register_command("@INIT_OPTG", ">CELL");
MDI_Register_command("@INIT_OPTG", ">CELL_DISPL");
MDI_Register_command("@INIT_OPTG", ">COORDS");
MDI_Register_command("@INIT_OPTG", ">FORCES");
MDI_Register_command("@INIT_OPTG", ">+FORCES");
MDI_Register_command("@INIT_OPTG", "@");
MDI_Register_command("@INIT_OPTG", "@COORDS");
MDI_Register_command("@INIT_OPTG", "@DEFAULT");
MDI_Register_command("@INIT_OPTG", "@FORCES");
MDI_Register_command("@INIT_OPTG", "EXIT");
// node at POST_FORCE location in timestep
MDI_Register_Node("@FORCES");
MDI_Register_Callback("@FORCES", ">FORCES");
MDI_Register_Callback("@FORCES", ">+FORCES");
MDI_Register_Command("@FORCES", "<@");
MDI_Register_Command("@FORCES", "<CELL");
MDI_Register_Command("@FORCES", "<CELL_DISPL");
MDI_Register_Command("@FORCES", "<CHARGES");
MDI_Register_Command("@FORCES", "<COORDS");
MDI_Register_Command("@FORCES", "<ENERGY");
MDI_Register_Command("@FORCES", "<FORCES");
MDI_Register_Command("@FORCES", "<KE");
MDI_Register_Command("@FORCES", "<LABELS");
MDI_Register_Command("@FORCES", "<MASSES");
MDI_Register_Command("@FORCES", "<NATOMS");
MDI_Register_Command("@FORCES", "<PE");
MDI_Register_Command("@FORCES", "<TYPES");
MDI_Register_Command("@FORCES", ">CELL");
MDI_Register_Command("@FORCES", ">CELL_DISPL");
MDI_Register_Command("@FORCES", ">COORDS");
MDI_Register_Command("@FORCES", ">FORCES");
MDI_Register_Command("@FORCES", ">+FORCES");
MDI_Register_Command("@FORCES", "@");
MDI_Register_Command("@FORCES", "@COORDS");
MDI_Register_Command("@FORCES", "@DEFAULT");
MDI_Register_Command("@FORCES", "@FORCES");
MDI_Register_Command("@FORCES", "EXIT");
MDI_Register_node("@FORCES");
MDI_Register_callback("@FORCES", ">FORCES");
MDI_Register_callback("@FORCES", ">+FORCES");
MDI_Register_command("@FORCES", "<@");
MDI_Register_command("@FORCES", "<CELL");
MDI_Register_command("@FORCES", "<CELL_DISPL");
MDI_Register_command("@FORCES", "<CHARGES");
MDI_Register_command("@FORCES", "<COORDS");
MDI_Register_command("@FORCES", "<ENERGY");
MDI_Register_command("@FORCES", "<FORCES");
MDI_Register_command("@FORCES", "<KE");
MDI_Register_command("@FORCES", "<LABELS");
MDI_Register_command("@FORCES", "<MASSES");
MDI_Register_command("@FORCES", "<NATOMS");
MDI_Register_command("@FORCES", "<PE");
MDI_Register_command("@FORCES", "<TYPES");
MDI_Register_command("@FORCES", ">CELL");
MDI_Register_command("@FORCES", ">CELL_DISPL");
MDI_Register_command("@FORCES", ">COORDS");
MDI_Register_command("@FORCES", ">FORCES");
MDI_Register_command("@FORCES", ">+FORCES");
MDI_Register_command("@FORCES", "@");
MDI_Register_command("@FORCES", "@COORDS");
MDI_Register_command("@FORCES", "@DEFAULT");
MDI_Register_command("@FORCES", "@FORCES");
MDI_Register_command("@FORCES", "EXIT");
// node at POST_INTEGRATE location in timestep
MDI_Register_Node("@COORDS");
MDI_Register_Command("@COORDS", "<@");
MDI_Register_Command("@COORDS", "<CELL");
MDI_Register_Command("@COORDS", "<CELL_DISPL");
MDI_Register_Command("@COORDS", "<CHARGES");
MDI_Register_Command("@COORDS", "<COORDS");
MDI_Register_Command("@COORDS", "<ENERGY");
MDI_Register_Command("@COORDS", "<FORCES");
MDI_Register_Command("@COORDS", "<KE");
MDI_Register_Command("@COORDS", "<LABELS");
MDI_Register_Command("@COORDS", "<MASSES");
MDI_Register_Command("@COORDS", "<NATOMS");
MDI_Register_Command("@COORDS", "<PE");
MDI_Register_Command("@COORDS", "<TYPES");
MDI_Register_Command("@COORDS", ">CELL");
MDI_Register_Command("@COORDS", ">CELL_DISPL");
MDI_Register_Command("@COORDS", ">COORDS");
MDI_Register_Command("@COORDS", ">FORCES");
MDI_Register_Command("@COORDS", ">+FORCES");
MDI_Register_Command("@COORDS", "@");
MDI_Register_Command("@COORDS", "@COORDS");
MDI_Register_Command("@COORDS", "@DEFAULT");
MDI_Register_Command("@COORDS", "@FORCES");
MDI_Register_Command("@COORDS", "EXIT");
MDI_Register_node("@COORDS");
MDI_Register_command("@COORDS", "<@");
MDI_Register_command("@COORDS", "<CELL");
MDI_Register_command("@COORDS", "<CELL_DISPL");
MDI_Register_command("@COORDS", "<CHARGES");
MDI_Register_command("@COORDS", "<COORDS");
MDI_Register_command("@COORDS", "<ENERGY");
MDI_Register_command("@COORDS", "<FORCES");
MDI_Register_command("@COORDS", "<KE");
MDI_Register_command("@COORDS", "<LABELS");
MDI_Register_command("@COORDS", "<MASSES");
MDI_Register_command("@COORDS", "<NATOMS");
MDI_Register_command("@COORDS", "<PE");
MDI_Register_command("@COORDS", "<TYPES");
MDI_Register_command("@COORDS", ">CELL");
MDI_Register_command("@COORDS", ">CELL_DISPL");
MDI_Register_command("@COORDS", ">COORDS");
MDI_Register_command("@COORDS", ">FORCES");
MDI_Register_command("@COORDS", ">+FORCES");
MDI_Register_command("@COORDS", "@");
MDI_Register_command("@COORDS", "@COORDS");
MDI_Register_command("@COORDS", "@DEFAULT");
MDI_Register_command("@COORDS", "@FORCES");
MDI_Register_command("@COORDS", "EXIT");
// if the mdi_engine fix is not already present, add it now