Unverified Commit 41d62b8b authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

update temp and press compute creation in temperature and similar fixes

parent a5651acb

src/fix_box_relax.cpp

+14 −24
Original line number Diff line number Diff line
@@ -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");



  char **newarg = new char*[3];

  newarg[0] = id_temp;

  newarg[1] = (char *) "all";

  newarg[2] = (char *) "temp";

  modify->add_compute(3,newarg);

  delete [] newarg;

  std::string tcmd = id + std::string("_temp");

  id_temp = new char[tcmd.size()+1];

  strcpy(id_temp,tcmd.c_str());



  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");



  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;

  std::string pcmd = id + std::string("_press");

  id_press = new char[pcmd.size()+1];

  strcpy(id_press,pcmd.c_str());



  pcmd += " all pressure " + std::string(id_temp) + " virial";

  modify->add_compute(pcmd);

  pflag = 1;



  dimension = domain->dimension;

src/fix_nph.cpp

+11 −22
Original line number Diff line number Diff line
@@ -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

+11 −22
Original line number Diff line number Diff line
@@ -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

+11 −22
Original line number Diff line number Diff line
@@ -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

+11 −22
Original line number Diff line number Diff line
@@ -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;

}

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