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whitespace fixes

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This commit is contained in:
Axel Kohlmeyer
2021-05-13 09:57:58 -04:00
parent 33205ed91f
commit 30d2f18ccb
5 changed files with 19 additions and 19 deletions
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2
doc/src/Howto_mdi.rst
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@ -3,7 +3,7 @@ Using LAMMPS with the MDI library for code coupling
..note::
This Howto doc page will eventually replace the
This Howto doc page will eventually replace the
:doc:`Howto client/server <Howto_client_server>` doc page.
Client/server coupling of two codes is where one code is the "client"

2
doc/src/Packages_details.rst
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@ -1801,7 +1801,7 @@ USER-MDI package
A LAMMPS command and fix to allow client-server coupling of LAMMPS to
other atomic or molecular simulation codes via the `MolSSI Driver Interface
(MDI) library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_.
(MDI) library <https://molssi-mdi.github.io/MDI_Library/html/index.html>`_.
**Author:** Taylor Barnes - MolSSI, taylor.a.barnes at gmail.com

20
src/USER-MDI/fix_mdi_engine.cpp
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@ -263,7 +263,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
if (ierr != 0)
error->all(FLERR,"MDI: Unable to send number of atom types to driver");
}
} else if (strcmp(command,"<TYPES") == 0 ) {
send_types(error);
@ -359,7 +359,7 @@ int FixMDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
// set the maximum number of force evaluations to 0
update->max_eval = 0;
}
} else if (strcmp(command,"@COORDS") == 0 ) {
strncpy(target_node, "@COORDS", MDI_COMMAND_LENGTH);
local_exit_flag = true;
@ -484,7 +484,7 @@ void FixMDIEngine::receive_coordinates(Error* error)
}
// ensure atoms are in current box & update box via shrink-wrap
// has to be be done before invoking Irregular::migrate_atoms()
// has to be be done before invoking Irregular::migrate_atoms()
// since it requires atoms be inside simulation box
if (domain->triclinic) domain->x2lamda(atom->nlocal);
@ -577,7 +577,7 @@ void FixMDIEngine::send_charges(Error* error)
MPI_Reduce(charges, charges_reduced, atom->natoms, MPI_DOUBLE, MPI_SUM, 0, world);
if (master) {
if (master) {
ierr = MDI_Send((char*) charges_reduced, atom->natoms, MDI_DOUBLE, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to send charges to driver");
@ -689,7 +689,7 @@ void FixMDIEngine::send_types(Error* error)
{
int * const type = atom->type;
if (master) {
if (master) {
ierr = MDI_Send((char*) type, atom->natoms, MDI_INT, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to send atom types to driver");
@ -709,7 +709,7 @@ void FixMDIEngine::send_labels(Error* error)
strncpy(&labels[iatom * MDI_LABEL_LENGTH], label.c_str(), label_len);
}
if (master) {
if (master) {
ierr = MDI_Send( labels, atom->natoms * MDI_LABEL_LENGTH, MDI_CHAR, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to send atom types to driver");
@ -935,7 +935,7 @@ void FixMDIEngine::send_cell(Error* error)
celldata[icell] *= unit_conv;
}
if (master) {
if (master) {
ierr = MDI_Send((char*) celldata, 9, MDI_DOUBLE, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to send cell dimensions to driver");
@ -949,7 +949,7 @@ void FixMDIEngine::receive_cell(Error* error)
double celldata[9];
// receive the new cell vector from the driver
if (master) {
if (master) {
ierr = MDI_Recv((char*) celldata, 9, MDI_DOUBLE, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to send cell dimensions to driver");
@ -1007,7 +1007,7 @@ void FixMDIEngine::send_celldispl(Error* error)
celldata[icell] *= unit_conv;
}
if (master) {
if (master) {
ierr = MDI_Send((char*) celldata, 3, MDI_DOUBLE, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to send cell displacement to driver");
@ -1020,7 +1020,7 @@ void FixMDIEngine::receive_celldispl(Error* error)
{
// receive the cell displacement from the driver
double celldata[3];
if (master) {
if (master) {
ierr = MDI_Recv((char*) celldata, 3, MDI_DOUBLE, driver_socket);
if (ierr != 0)
error->all(FLERR,"MDI: Unable to receive cell displacement from driver");

6
src/USER-MDI/fix_mdi_engine.h
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@ -136,9 +136,9 @@ Self-explanatory.
E: Unknown command from driver
The driver sent a command that is not supported by the LAMMPS
interface. In some cases this might be because a nonsensical
command was sent (i.e. "SCF"). In other cases, the LAMMPS
The driver sent a command that is not supported by the LAMMPS
interface. In some cases this might be because a nonsensical
command was sent (i.e. "SCF"). In other cases, the LAMMPS
interface might benefit from being expanded.
*/

8
src/USER-MDI/mdi_engine.cpp
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@ -210,20 +210,20 @@ void MDIEngine::command(int narg, char **arg)
// DEFAULT, INIT_MD, INIT_OPTG
command = mdi_fix->engine_mode("@DEFAULT");
// MDI commands for dynamics or minimization
if (strcmp(command,"@INIT_MD") == 0 ) {
command = mdi_md();
if (strcmp(command,"EXIT")) break;
} else if (strcmp(command,"@INIT_OPTG") == 0 ) {
command = mdi_optg();
if (strcmp(command,"EXIT")) break;
} else if (strcmp(command,"EXIT") == 0) {
break;
} else
error->all(FLERR,
fmt::format("MDI node exited with "
@ -306,7 +306,7 @@ char *MDIEngine::mdi_optg()
Minimize *minimizer = new Minimize(lmp);
// setup the minimizer in a way that ensures optimization
// setup the minimizer in a way that ensures optimization
// will continue until MDI driver exits
update->etol = std::numeric_limits<double>::min();