update temp and press compute creation in temperature and similar fixes

src/fix_box_relax.cpp

@@ -18,6 +18,7 @@
 #include "fix_box_relax.h"
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "domain.h"
 #include "update.h"
@@ -28,6 +29,7 @@
 #include "compute.h"
 #include "error.h"
 #include "math_extra.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -317,36 +319,24 @@ FixBoxRelax::FixBoxRelax(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";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  tcmd += " all temp";
+  modify->add_compute(tcmd);
   tflag = 1;
 
   // create a new compute pressure style (virial only)
   // 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*[5];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  newarg[4] = (char *) "virial";
-  modify->add_compute(5,newarg);
-  delete [] newarg;
+  pcmd += " all pressure " + std::string(id_temp) + " virial";
+  modify->add_compute(pcmd);
   pflag = 1;
 
   dimension = domain->dimension;

src/fix_nph.cpp

@@ -13,6 +13,7 @@
 
 #include "fix_nph.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -34,35 +35,23 @@ FixNPH::FixNPH(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";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  tcmd += " all temp";
+  modify->add_compute(tcmd);
   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;
+  pcmd += " all pressure " + std::string(id_temp);
+  modify->add_compute(pcmd);
   pcomputeflag = 1;
 }

src/fix_nph_sphere.cpp

@@ -13,6 +13,7 @@
 
 #include "fix_nph_sphere.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -34,35 +35,23 @@ FixNPHSphere::FixNPHSphere(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/sphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  tcmd += " all temp/sphere";
+  modify->add_compute(tcmd);
   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;
+  pcmd += " all pressure " + std::string(id_temp);
+  modify->add_compute(pcmd);
   pcomputeflag = 1;
 }

src/fix_npt.cpp

@@ -13,6 +13,7 @@
 
 #include "fix_npt.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -34,35 +35,23 @@ FixNPT::FixNPT(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";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  tcmd += " all temp";
+  modify->add_compute(tcmd);
   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;
+  pcmd += " all pressure " + std::string(id_temp);
+  modify->add_compute(pcmd);
   pcomputeflag = 1;
 }

src/fix_npt_sphere.cpp

@@ -13,6 +13,7 @@
 
 #include "fix_npt_sphere.h"
 #include <cstring>
+#include <string>
 #include "modify.h"
 #include "error.h"
 
@@ -34,35 +35,23 @@ FixNPTSphere::FixNPTSphere(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/sphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  tcmd += " all temp/sphere";
+  modify->add_compute(tcmd);
   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;
+  pcmd += " all pressure " + std::string(id_temp);
+  modify->add_compute(pcmd);
   pcomputeflag = 1;
 }

src/fix_nvt.cpp

@@ -13,9 +13,11 @@
 
 #include "fix_nvt.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 @@ FixNVT::FixNVT(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";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  tcmd += fmt::format(" {} temp",group->names[igroup]);
+  modify->add_compute(tcmd);
   tcomputeflag = 1;
 }

src/fix_nvt_sllod.cpp

@@ -26,6 +26,7 @@
 #include "fix_deform.h"
 #include "compute.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -48,18 +49,12 @@ FixNVTSllod::FixNVTSllod(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/deform";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  cmd += fmt::format(" {} temp/deform",group->names[igroup]);
+  modify->add_compute(cmd);
   tcomputeflag = 1;
 }
 

src/fix_nvt_sphere.cpp

@@ -16,6 +16,7 @@
 #include "group.h"
 #include "modify.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -33,17 +34,11 @@ FixNVTSphere::FixNVTSphere(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/sphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  cmd += fmt::format(" {} temp/sphere",group->names[igroup]);
+  modify->add_compute(cmd);
   tcomputeflag = 1;
 }

src/fix_temp_berendsen.cpp

@@ -25,6 +25,7 @@
 #include "modify.h"
 #include "compute.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -75,7 +76,7 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
   id_temp = new char[cmd.size()+1];
   strcpy(id_temp,cmd.c_str());
 
-  cmd += group->names[igroup] + std::string(" temp");
+  cmd += fmt::format(" {} temp",group->names[igroup]);
   modify->add_compute(cmd);
   tflag = 1;
 

src/fix_temp_csld.cpp

@@ -31,6 +31,7 @@
 #include "compute.h"
 #include "random_mars.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -84,7 +85,7 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
   id_temp = new char[cmd.size()+1];
   strcpy(id_temp,cmd.c_str());
 
-  cmd += group->names[igroup] + std::string(" temp");
+  cmd += fmt::format(" {} temp",group->names[igroup]);
   modify->add_compute(cmd);
   tflag = 1;
 

src/fix_temp_csvr.cpp

@@ -32,6 +32,7 @@
 #include "compute.h"
 #include "random_mars.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -161,7 +162,7 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   id_temp = new char[cmd.size()+1];
   strcpy(id_temp,cmd.c_str());
 
-  cmd += group->names[igroup] + std::string(" temp");
+  cmd += fmt::format(" {} temp",group->names[igroup]);
   modify->add_compute(cmd);
   tflag = 1;