ICODE-ADC/lammps
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cosmetic

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This commit is contained in:
Axel Kohlmeyer
2024-08-13 03:47:51 -04:00
parent bd2e1098ce
commit 164419bc1f
1 changed files with 7 additions and 10 deletions
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17
src/COLVARS/fix_colvars.cpp
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@ -48,20 +48,18 @@
#include "colvarmodule.h" #include "colvarmodule.h"
#include "colvarproxy.h" #include "colvarproxy.h"
#include "colvarproxy_lammps.h" #include "colvarproxy_lammps.h"
#include "colvarscript.h"
#include "colvars_memstream.h" #include "colvars_memstream.h"
#include "colvarscript.h"
/* struct for packed data communication of coordinates and forces. */ /* struct for packed data communication of coordinates and forces. */
struct LAMMPS_NS::commdata { struct LAMMPS_NS::commdata {
int tag,type; int tag, type;
double x,y,z,m,q; double x, y, z, m, q;
}; };
inline std::ostream & operator<< (std::ostream &out, const LAMMPS_NS::commdata &cd) inline std::ostream &operator<<(std::ostream &out, const LAMMPS_NS::commdata &cd)
{ {
out << " (" << cd.tag << "/" << cd.type << ": " out << " (" << cd.tag << "/" << cd.type << ": " << cd.x << ", " << cd.y << ", " << cd.z << ") ";
<< cd.x << ", " << cd.y << ", " << cd.z << ") ";
return out; return out;
} }
@ -72,7 +70,7 @@ using namespace FixConst;
using namespace IntHash_NS; using namespace IntHash_NS;
// initialize static class members // initialize static class members
int FixColvars::instances=0; int FixColvars::instances = 0;
/*************************************************************** /***************************************************************
create class and parse arguments in LAMMPS script. Syntax: create class and parse arguments in LAMMPS script. Syntax:
@ -303,8 +301,7 @@ void FixColvars::set_thermostat_temperature()
error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name); error->one(FLERR, "Could not find thermostat fix ID {}", tfix_name);
} }
int tmp = 0; int tmp = 0;
double *tt = reinterpret_cast<double *>(tstat_fix->extract("t_target", double *tt = reinterpret_cast<double *>(tstat_fix->extract("t_target", tmp));
tmp));
if (tt) { if (tt) {
t_target = *tt; t_target = *tt;
} else { } else {