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simplify by using utils::strdup() and reorder includes

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This commit is contained in:
Axel Kohlmeyer
2021-03-28 17:02:49 -04:00
parent 31726f56e6
commit b32570c15e
70 changed files with 447 additions and 1009 deletions
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60
src/USER-MISC/fix_npt_cauchy.cpp
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@ -15,27 +15,28 @@
Contributing authors:
------------------------------------------------------------------------- */
#include <cstring>
#include <cmath>
#include "fix_npt_cauchy.h"
#include "math_extra.h"
#include "atom.h"
#include "force.h"
#include "group.h"
#include "comm.h"
#include "neighbor.h"
#include "irregular.h"
#include "modify.h"
#include "compute.h"
#include "domain.h"
#include "error.h"
#include "fix_deform.h"
#include "fix_store.h"
#include "compute.h"
#include "force.h"
#include "group.h"
#include "irregular.h"
#include "kspace.h"
#include "update.h"
#include "respa.h"
#include "domain.h"
#include "math_extra.h"
#include "memory.h"
#include "error.h"
#include "modify.h"
#include "neighbor.h"
#include "respa.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace FixConst;
@ -53,7 +54,8 @@ enum{ISO,ANISO,TRICLINIC};
FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
rfix(nullptr), id_dilate(nullptr), irregular(nullptr), id_temp(nullptr), id_press(nullptr),
rfix(nullptr), id_dilate(nullptr), irregular(nullptr),
id_temp(nullptr), id_press(nullptr),
eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr),
eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
etap_mass(nullptr), id_store(nullptr),init_store(nullptr)
@ -604,36 +606,16 @@ FixNPTCauchy::FixNPTCauchy(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;
id_temp = utils::strdup(std::string(id) + "_temp");
modify->add_compute(fmt::format("{} all temp",id_temp));
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");
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;
id_press = utils::strdup(std::string(id) + "_press");
modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
pcomputeflag = 1;
}