whitespace

doc/src/mdi.rst

@@ -51,7 +51,7 @@ code, launched separately from LAMMPS, in which case the mdi plugin
 command is not used.
 
 See the Howto MDI doc page for a discussion of all the different ways
-2 or more codes can interact via MDI.  
+2 or more codes can interact via MDI.
 
 The examples/mdi directory has examples which use LAMMPS in 4
 different modes: as a driver using an engine as either a stand-alone
@@ -241,7 +241,7 @@ commands are supported, as documented above: <ENERGY, <FORCES, <KE,
 The *mdi plugin* command is used to make LAMMPS operate as an MDI
 driver which loads an MDI engine as a plugin library.  It is typically
 used in an input script after LAMMPS has setup the system it is going
-to model consistent with the engine code.  
+to model consistent with the engine code.
 
 The *name* argument specifies which plugin library to load.  A name
 like "lammps" is converted to a filename liblammps.so.  The path for

src/MDI/mdi_engine.cpp

@@ -551,13 +551,13 @@ void MDIEngine::mdi_commands()
 
   // node at POST_FORCE location in timestep
   // only used if fix MDI/ENGINE is instantiated
-  // two register callbacks allow LAMMPS to interact more easily 
+  // two register callbacks allow LAMMPS to interact more easily
   //   with drivers which don't know LAMMPS control flow
 
   MDI_Register_node("@FORCES");
   MDI_Register_callback("@FORCES",">FORCES");
   MDI_Register_callback("@FORCES",">+FORCES");
-  MDI_Register_command("@FORCES","<@"); 
+  MDI_Register_command("@FORCES","<@");
   MDI_Register_command("@FORCES","<COORDS");
   MDI_Register_command("@FORCES","<ENERGY");
   MDI_Register_command("@FORCES","<FORCES");
@@ -614,7 +614,7 @@ void MDIEngine::mdi_md()
   // delete the instance before this method returns
 
   modify->add_fix("MDI_ENGINE_INTERNAL all MDI/ENGINE");
-  FixMDIEngine *mdi_fix = 
+  FixMDIEngine *mdi_fix =
     (FixMDIEngine *) modify->get_fix_by_id("MDI_ENGINE_INTERNAL");
   mdi_fix->mdi_engine = this;
 
@@ -622,7 +622,7 @@ void MDIEngine::mdi_md()
 
   update->whichflag = 1;
   timer->init_timeout();
-  
+
   update->nsteps = 1;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->ntimestep + update->nsteps;
@@ -648,9 +648,9 @@ void MDIEngine::mdi_md()
     update->laststep += 1;
     update->endstep = update->laststep;
     output->next = update->ntimestep + 1;
-    
+
     update->integrate->run(1);
-    
+
     if (strcmp(mdicmd,"@COORDS") != 0 &&
         strcmp(mdicmd,"@FORCES") != 0 &&
         strcmp(mdicmd,"@ENDSTEP") != 0) break;
@@ -690,7 +690,7 @@ void MDIEngine::md()
 
   update->whichflag = 1;
   timer->init_timeout();
-  
+
   update->nsteps = nsteps;
   update->beginstep = update->firststep = update->ntimestep;
   update->endstep = update->laststep = update->ntimestep + update->nsteps;
@@ -735,7 +735,7 @@ void MDIEngine::mdi_optg()
   // delete the instance before this method returns
 
   modify->add_fix("MDI_ENGINE_INTERNAL all MDI/ENGINE");
-  FixMDIEngine *mdi_fix = 
+  FixMDIEngine *mdi_fix =
     (FixMDIEngine *) modify->get_fix_by_id("MDI_ENGINE_INTERNAL");
   mdi_fix->mdi_engine = this;
 
@@ -851,11 +851,11 @@ void MDIEngine::optg()
 void MDIEngine::evaluate()
 {
   int flag_create = flag_natoms | flag_types;
-  int flag_other = flag_cell | flag_cell_displ | flag_charges | 
+  int flag_other = flag_cell | flag_cell_displ | flag_charges |
     flag_coords | flag_velocities;
 
   // create or update system if requested
-  
+
   if (flag_create) create_system();
   else if (flag_other) {
     if (flag_cell || flag_cell_displ) adjust_box();
@@ -1215,7 +1215,7 @@ void MDIEngine::receive_tolerance()
   niterate = static_cast<int> (params[2]);
   max_eval = static_cast<int> (params[3]);
 
-  if (etol < 0.0 || ftol < 0.0 || niterate < 0 || max_eval < 0) 
+  if (etol < 0.0 || ftol < 0.0 || niterate < 0 || max_eval < 0)
     error->all(FLERR,"MDI received invalid toleranace parameters");
 }
 
@@ -1378,7 +1378,7 @@ void MDIEngine::send_labels()
 
   // use atomID to index into ordered ibuf1
 
-  tagint *tag = atom->tag; 
+  tagint *tag = atom->tag;
   int *type = atom->type;
   int nlocal = atom->nlocal;
 

src/MDI/mdi_engine.h

@@ -61,7 +61,7 @@ class MDIEngine : protected Pointers {
   int *sys_types;
   double *sys_charges,*sys_coords,*sys_velocities;
   double sys_cell[9],sys_cell_displ[3];
-    
+
   int nsteps;              // timesteps for MD
   double etol,ftol;        // 4 minimization params for OPTG
   int niterate,max_eval;
@@ -82,7 +82,7 @@ class MDIEngine : protected Pointers {
   char *id_ke,*id_pe,*id_press;    // computes invoked by MDI
   class Compute *ke,*pe,*press;
 
-  class Irregular *irregular;      // irregular comm if new COORDS 
+  class Irregular *irregular;      // irregular comm if new COORDS
                                    // are highly displaced
 
   // class methods

src/MDI/mdi_plugin.cpp

@@ -73,7 +73,7 @@ MDIPlugin::MDIPlugin(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
   // error checks
 
-  if (!mdi_arg || !infile_arg || !lammps_command) 
+  if (!mdi_arg || !infile_arg || !lammps_command)
     error->all(FLERR,"MDI plugin must specify mdi, infile, command keywords");
 
   // build full plugin_args string for args to plugin library
@@ -110,14 +110,14 @@ MDIPlugin::MDIPlugin(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
      with the plugin
 ---------------------------------------------------------------------- */
 
-int MDIPlugin::plugin_wrapper(void *pmpicomm, MDI_Comm mdicomm, 
+int MDIPlugin::plugin_wrapper(void *pmpicomm, MDI_Comm mdicomm,
                               void *vptr)
 {
   MPI_Comm mpicomm = *(MPI_Comm *) pmpicomm;
   MDIPlugin *ptr = (MDIPlugin *) vptr;
   LAMMPS *lammps = ptr->lmp;
   char *lammps_command = ptr->lammps_command;
- 
+
   // set FixMDIAimd mdicomm to driver's mdicomm passed to this callback
 
   FixMDIAimd *aimdptr = (FixMDIAimd *) (ptr->fixptr);