Unverified Commit 5263e457 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #2199 from akohlmey/more-internal-convenience 

More application of fix/compute simplification
parents d84a4770 1e6e2378

src/ASPHERE/fix_nph_asphere.cpp

+9 −22
Original line number Diff line number Diff line
@@ -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

+9 −22
Original line number Diff line number Diff line
@@ -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

+7 −11
Original line number Diff line number Diff line
@@ -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

+9 −22
Original line number Diff line number Diff line
@@ -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

+9 −22
Original line number Diff line number Diff line
@@ -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;

}

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