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make more use of convenience functions for adding fixes and computes

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This commit is contained in:
Axel Kohlmeyer
2020-06-28 18:40:48 -04:00
parent df29364be8
commit 3cd1341e64
8 changed files with 40 additions and 98 deletions
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32
src/fix_adapt.cpp
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@ -31,6 +31,7 @@
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -265,20 +266,12 @@ void FixAdapt::post_constructor()
id_fix_diam = NULL;
id_fix_chg = NULL;
char **newarg = new char*[6];
newarg[1] = group->names[igroup];
newarg[2] = (char *) "STORE";
newarg[3] = (char *) "peratom";
newarg[4] = (char *) "1";
newarg[5] = (char *) "1";
if (diamflag && atom->radius_flag) {
int n = strlen(id) + strlen("_FIX_STORE_DIAM") + 1;
id_fix_diam = new char[n];
strcpy(id_fix_diam,id);
strcat(id_fix_diam,"_FIX_STORE_DIAM");
newarg[0] = id_fix_diam;
modify->add_fix(6,newarg);
std::string fixcmd = id + std::string("_FIX_STORE_DIAM");
id_fix_diam = new char[fixcmd.size()+1];
strcpy(id_fix_diam,fixcmd.c_str());
fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
modify->add_fix(fixcmd);
fix_diam = (FixStore *) modify->fix[modify->nfix-1];
if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
@ -296,12 +289,11 @@ void FixAdapt::post_constructor()
}
if (chgflag && atom->q_flag) {
int n = strlen(id) + strlen("_FIX_STORE_CHG") + 1;
id_fix_chg = new char[n];
strcpy(id_fix_chg,id);
strcat(id_fix_chg,"_FIX_STORE_CHG");
newarg[0] = id_fix_chg;
modify->add_fix(6,newarg);
std::string fixcmd = id + std::string("_FIX_STORE_CHG");
id_fix_chg = new char[fixcmd.size()+1];
strcpy(id_fix_chg,fixcmd.c_str());
fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
modify->add_fix(fixcmd);
fix_chg = (FixStore *) modify->fix[modify->nfix-1];
if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
@ -317,8 +309,6 @@ void FixAdapt::post_constructor()
}
}
}
delete [] newarg;
}
/* ---------------------------------------------------------------------- */