apply simplifications to standard packages

src/ASPHERE/fix_nph_asphere.cpp

@@ -13,6 +13,7 @@
 
 #include "fix_nph_asphere.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -35,35 +36,21 @@ FixNPHAsphere::FixNPHAsphere(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
+  std::string tcmd = id + std::string("_temp");
+  id_temp = new char[tcmd.size()+1];
+  strcpy(id_temp,tcmd.c_str());
 
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/asphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  modify->add_compute(tcmd + " all temp/asphere");
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
+  std::string pcmd = id + std::string("_press");
+  id_press = new char[pcmd.size()+1];
+  strcpy(id_press,pcmd.c_str());
 
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
   pcomputeflag = 1;
 }

src/ASPHERE/fix_npt_asphere.cpp

@@ -13,6 +13,7 @@
 
 #include "fix_npt_asphere.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -34,35 +35,21 @@ FixNPTAsphere::FixNPTAsphere(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
+  std::string tcmd = id + std::string("_temp");
+  id_temp = new char[tcmd.size()+1];
+  strcpy(id_temp,tcmd.c_str());
 
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/asphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  modify->add_compute(tcmd + " all temp/asphere");
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
+  std::string pcmd = id + std::string("_press");
+  id_press = new char[pcmd.size()+1];
+  strcpy(id_press,pcmd.c_str());
 
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
   pcomputeflag = 1;
 }

src/ASPHERE/fix_nvt_asphere.cpp

@@ -13,9 +13,11 @@
 
 #include "fix_nvt_asphere.h"
 #include <cstring>
+#include <string>
 #include "group.h"
 #include "modify.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -33,17 +35,11 @@ FixNVTAsphere::FixNVTAsphere(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
+  std::string cmd = id + std::string("_temp");
+  id_temp = new char[cmd.size()+1];
+  strcpy(id_temp,cmd.c_str());
 
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/asphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  cmd += fmt::format(" {} temp/asphere",group->names[igroup]);
+  modify->add_compute(cmd);
   tcomputeflag = 1;
 }

src/BODY/fix_nph_body.cpp

@@ -17,6 +17,7 @@
 
 #include "fix_nph_body.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -38,35 +39,21 @@ FixNPHBody::FixNPHBody(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
+  std::string tcmd = id + std::string("_temp");
+  id_temp = new char[tcmd.size()+1];
+  strcpy(id_temp,tcmd.c_str());
 
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/body";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  modify->add_compute(tcmd + " all temp/body");
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
+  std::string pcmd = id + std::string("_press");
+  id_press = new char[pcmd.size()+1];
+  strcpy(id_press,pcmd.c_str());
 
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
   pcomputeflag = 1;
 }

src/BODY/fix_npt_body.cpp

@@ -17,6 +17,7 @@
 
 #include "fix_npt_body.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -38,35 +39,21 @@ FixNPTBody::FixNPTBody(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
+  std::string tcmd = id + std::string("_temp");
+  id_temp = new char[tcmd.size()+1];
+  strcpy(id_temp,tcmd.c_str());
 
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/body";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  modify->add_compute(tcmd + " all temp/body");
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
+  std::string pcmd = id + std::string("_press");
+  id_press = new char[pcmd.size()+1];
+  strcpy(id_press,pcmd.c_str());
 
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
   pcomputeflag = 1;
 }

src/BODY/fix_nvt_body.cpp

@@ -17,6 +17,7 @@
 
 #include "fix_nvt_body.h"
 #include <cstring>
+#include <string>
 #include "group.h"
 #include "modify.h"
 #include "error.h"
@@ -37,17 +38,10 @@ FixNVTBody::FixNVTBody(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
+  std::string tcmd = id + std::string("_temp");
+  id_temp = new char[tcmd.size()+1];
+  strcpy(id_temp,tcmd.c_str());
 
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/body";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  modify->add_compute(tcmd + " all temp/body");
   tcomputeflag = 1;
 }

src/CORESHELL/compute_temp_cs.cpp

@@ -19,6 +19,7 @@
 #include "compute_temp_cs.h"
 #include <mpi.h>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "atom_vec.h"
 #include "domain.h"
@@ -30,6 +31,7 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -66,21 +68,13 @@ ComputeTempCS::ComputeTempCS(LAMMPS *lmp, int narg, char **arg) :
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
-  int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
-  id_fix = new char[n];
-  strcpy(id_fix,id);
-  strcat(id_fix,"_COMPUTE_STORE");
+  std::string fixcmd = id + std::string("_COMPUTE_STORE");
+  id_fix = new char[fixcmd.size()+1];
+  strcpy(id_fix,fix_cmd.c_str());
 
-  char **newarg = new char*[6];
-  newarg[0] = id_fix;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "STORE";
-  newarg[3] = (char *) "peratom";
-  newarg[4] = (char *) "0";
-  newarg[5] = (char *) "1";
-  modify->add_fix(6,newarg);
+  fixcmd += fmt::format(" {} STORE peratom 0 1", group->names[igroup]);
+  modify->add_fix(fixcmd);
   fix = (FixStore *) modify->fix[modify->nfix-1];
-  delete [] newarg;
 
   // set fix store values = 0 for now
   // fill them in via setup() once Comm::borders() has been called

src/GRANULAR/pair_gran_hooke_history.cpp

@@ -19,6 +19,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
@@ -65,13 +66,7 @@ PairGranHookeHistory::PairGranHookeHistory(LAMMPS *lmp) : Pair(lmp)
   // this is so final order of Modify:fix will conform to input script
 
   fix_history = NULL;
-
-  char **fixarg = new char*[3];
-  fixarg[0] = (char *) "NEIGH_HISTORY_HH_DUMMY";
-  fixarg[1] = (char *) "all";
-  fixarg[2] = (char *) "DUMMY";
-  modify->add_fix(3,fixarg,1);
-  delete [] fixarg;
+  modify->add_fix("NEIGH_HISTORY_HH_DUMMY all DUMMY");
   fix_dummy = (FixDummy *) modify->fix[modify->nfix-1];
 }
 

src/GRANULAR/pair_granular.cpp

@@ -21,6 +21,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
@@ -96,13 +97,7 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
   // this is so final order of Modify:fix will conform to input script
 
   fix_history = NULL;
-
-  char **fixarg = new char*[3];
-  fixarg[0] = (char *) "NEIGH_HISTORY_GRANULAR_DUMMY";
-  fixarg[1] = (char *) "all";
-  fixarg[2] = (char *) "DUMMY";
-  modify->add_fix(3,fixarg,1);
-  delete [] fixarg;
+  modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY");
   fix_dummy = (FixDummy *) modify->fix[modify->nfix-1];
 }
 

src/KIM/kim_init.cpp

@@ -291,11 +291,7 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
 
   int ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) modify->delete_fix(ifix);
-  char *fixarg[3];
-  fixarg[0] = (char *)"KIM_MODEL_STORE";
-  fixarg[1] = (char *)"all";
-  fixarg[2] = (char *)"STORE/KIM";
-  modify->add_fix(3,fixarg);
+  modify->add_fix("KIM_MODEL_STORE all STORE/KIM");
   ifix = modify->find_fix("KIM_MODEL_STORE");
 
   FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];

src/MC/fix_bond_swap.cpp

@@ -86,17 +86,11 @@ FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
+  std::string cmd = id + std::string("_temp");
+  id_temp = new char[cmd.size()+1];
+  strcpy(id_temp,cmd.c_str());
 
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  modify->add_compute(cmd + " all temp");
   tflag = 1;
 
   // initialize atom list

src/PERI/pair_peri_eps.cpp

@@ -19,6 +19,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
@@ -515,14 +516,7 @@ void PairPeriEPS::init_style()
 
   // if first init, create Fix needed for storing fixed neighbors
 
-  if (ifix_peri == -1) {
-    char **fixarg = new char*[3];
-    fixarg[0] = (char *) "PERI_NEIGH";
-    fixarg[1] = (char *) "all";
-    fixarg[2] = (char *) "PERI_NEIGH";
-    modify->add_fix(3,fixarg);
-    delete [] fixarg;
-  }
+  if (ifix_peri == -1) modify->add_fix("PERI_NEIGH all PERI_NEIGH");
 
   // find associated PERI_NEIGH fix that must exist
   // could have changed locations in fix list since created

src/PERI/pair_peri_lps.cpp

@@ -19,6 +19,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
@@ -439,14 +440,7 @@ void PairPeriLPS::init_style()
 
   // if first init, create Fix needed for storing fixed neighbors
 
-  if (ifix_peri == -1) {
-    char **fixarg = new char*[3];
-    fixarg[0] = (char *) "PERI_NEIGH";
-    fixarg[1] = (char *) "all";
-    fixarg[2] = (char *) "PERI_NEIGH";
-    modify->add_fix(3,fixarg);
-    delete [] fixarg;
-  }
+  if (ifix_peri == -1) modify->add_fix("PERI_NEIGH all PERI_NEIGH");
 
   // find associated PERI_NEIGH fix that must exist
   // could have changed locations in fix list since created

src/PERI/pair_peri_pmb.cpp

@@ -20,6 +20,7 @@
 #include <cmath>
 #include <cfloat>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
@@ -369,14 +370,7 @@ void PairPeriPMB::init_style()
 
   // if first init, create Fix needed for storing fixed neighbors
 
-  if (ifix_peri == -1) {
-    char **fixarg = new char*[3];
-    fixarg[0] = (char *) "PERI_NEIGH";
-    fixarg[1] = (char *) "all";
-    fixarg[2] = (char *) "PERI_NEIGH";
-    modify->add_fix(3,fixarg);
-    delete [] fixarg;
-  }
+  if (ifix_peri == -1) modify->add_fix("PERI_NEIGH all PERI_NEIGH");
 
   // find associated PERI_NEIGH fix that must exist
   // could have changed locations in fix list since created

src/PERI/pair_peri_ves.cpp

@@ -19,6 +19,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "domain.h"
 #include "lattice.h"
@@ -495,14 +496,7 @@ void PairPeriVES::init_style()
 
   // if first init, create Fix needed for storing fixed neighbors
 
-  if (ifix_peri == -1) {
-    char **fixarg = new char*[3];
-    fixarg[0] = (char *) "PERI_NEIGH";
-    fixarg[1] = (char *) "all";
-    fixarg[2] = (char *) "PERI_NEIGH";
-    modify->add_fix(3,fixarg);
-    delete [] fixarg;
-  }
+  if (ifix_peri == -1) modify->add_fix("PERI_NEIGH all PERI_NEIGH");
 
   // find associated PERI_NEIGH fix that must exist
   // could have changed locations in fix list since created

src/REPLICA/fix_neb.cpp

@@ -20,6 +20,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
@@ -148,17 +149,10 @@ FixNEB::FixNEB(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute pe style
   // id = fix-ID + pe, compute group = all
 
-  int n = strlen(id) + 4;
-  id_pe = new char[n];
-  strcpy(id_pe,id);
-  strcat(id_pe,"_pe");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_pe;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pe";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  std::string cmd = id + std::string("_pe");
+  id_pe = new char[cmd.size()+1];
+  strcpy(id_pe,cmd.c_str());
+  modify->add_compute(cmd + " all pe");
 
   // initialize local storage
 

src/REPLICA/hyper.cpp

@@ -14,6 +14,7 @@
 #include "hyper.h"
 #include <mpi.h>
 #include <cstring>
+#include <string>
 #include "update.h"
 #include "domain.h"
 #include "region.h"
@@ -100,13 +101,8 @@ void Hyper::command(int narg, char **arg)
 
   // create FixEventHyper class to store event and pre-quench states
 
-  char **args = new char*[3];
-  args[0] = (char *) "hyper_event";
-  args[1] = (char *) "all";
-  args[2] = (char *) "EVENT/HYPER";
-  modify->add_fix(3,args);
+  modify->add_fix("hyper_event all EVENT/HYPER");
   fix_event = (FixEventHyper *) modify->fix[modify->nfix-1];
-  delete [] args;
 
   // create Finish for timing output
 

src/REPLICA/prd.cpp

@@ -18,6 +18,7 @@
 #include "prd.h"
 #include <mpi.h>
 #include <cstring>
+#include <string>
 #include "universe.h"
 #include "update.h"
 #include "atom.h"
@@ -146,11 +147,7 @@ void PRD::command(int narg, char **arg)
 
   // create ComputeTemp class to monitor temperature
 
-  char **args = new char*[3];
-  args[0] = (char *) "prd_temp";
-  args[1] = (char *) "all";
-  args[2] = (char *) "temp";
-  modify->add_compute(3,args);
+  modify->add_compute("prd_temp all temp");
   temperature = modify->compute[modify->ncompute-1];
 
   // create Velocity class for velocity creation in dephasing
@@ -160,6 +157,7 @@ void PRD::command(int narg, char **arg)
   velocity = new Velocity(lmp);
   velocity->init_external("all");
 
+  char *args[2];
   args[0] = (char *) "temp";
   args[1] = (char *) "prd_temp";
   velocity->options(2,args);
@@ -172,10 +170,7 @@ void PRD::command(int narg, char **arg)
 
   // create FixEventPRD class to store event and pre-quench states
 
-  args[0] = (char *) "prd_event";
-  args[1] = (char *) "all";
-  args[2] = (char *) "EVENT/PRD";
-  modify->add_fix(3,args);
+  modify->add_fix("prd_event all EVENT/PRD");
   fix_event = (FixEventPRD *) modify->fix[modify->nfix-1];
 
   // create Finish for timing output
@@ -184,7 +179,6 @@ void PRD::command(int narg, char **arg)
 
   // string clean-up
 
-  delete [] args;
   delete [] loop_setting;
   delete [] dist_setting;
 

src/fix_nph_sphere.cpp

@@ -39,8 +39,7 @@ FixNPHSphere::FixNPHSphere(LAMMPS *lmp, int narg, char **arg) :
   id_temp = new char[tcmd.size()+1];
   strcpy(id_temp,tcmd.c_str());
 
-  tcmd += " all temp/sphere";
-  modify->add_compute(tcmd);
+  modify->add_compute(tcmd + " all temp/sphere");
   tcomputeflag = 1;
 
   // create a new compute pressure style
@@ -51,7 +50,6 @@ FixNPHSphere::FixNPHSphere(LAMMPS *lmp, int narg, char **arg) :
   id_press = new char[pcmd.size()+1];
   strcpy(id_press,pcmd.c_str());
 
-  pcmd += " all pressure " + std::string(id_temp);
-  modify->add_compute(pcmd);
+  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
   pcomputeflag = 1;
 }

src/fix_npt_sphere.cpp

@@ -39,8 +39,7 @@ FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) :
   id_temp = new char[tcmd.size()+1];
   strcpy(id_temp,tcmd.c_str());
 
-  tcmd += " all temp/sphere";
-  modify->add_compute(tcmd);
+  modify->add_compute(tcmd + " all temp/sphere");
   tcomputeflag = 1;
 
   // create a new compute pressure style
@@ -51,7 +50,6 @@ FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) :
   id_press = new char[pcmd.size()+1];
   strcpy(id_press,pcmd.c_str());
 
-  pcmd += " all pressure " + std::string(id_temp);
-  modify->add_compute(pcmd);
+  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
   pcomputeflag = 1;
 }

src/fix_nvt_sphere.cpp

@@ -13,6 +13,7 @@
 
 #include "fix_nvt_sphere.h"
 #include <cstring>
+#include <string>
 #include "group.h"
 #include "modify.h"
 #include "error.h"