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modernize and enable clang-format

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This commit is contained in:
Axel Kohlmeyer
2024-03-17 00:04:06 -04:00
parent 207a14f351
commit 2fe23b98f5
2 changed files with 54 additions and 51 deletions
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103
src/fix_print.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -14,6 +13,7 @@
#include "fix_print.h"
#include "comm.h"
#include "error.h"
#include "input.h"
#include "memory.h"
@ -29,24 +29,22 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
fp(nullptr), text(nullptr), copy(nullptr), work(nullptr), var_print(nullptr)
Fix(lmp, narg, arg), fp(nullptr), text(nullptr), copy(nullptr), work(nullptr),
var_print(nullptr)
{
if (narg < 5) error->all(FLERR,"Illegal fix print command");
if (utils::strmatch(arg[3],"^v_")) {
var_print = utils::strdup(arg[3]+2);
if (narg < 5) utils::missing_cmd_args(FLERR, "fix print", error);
if (utils::strmatch(arg[3], "^v_")) {
var_print = utils::strdup(arg[3] + 2);
nevery = 1;
} else {
nevery = utils::inumeric(FLERR,arg[3],false,lmp);
if (nevery <= 0) error->all(FLERR,"Illegal fix print command");
nevery = utils::inumeric(FLERR, arg[3], false, lmp);
if (nevery <= 0) error->all(FLERR, "Illegal fix print nevery value {}; must be > 0", nevery);
}
MPI_Comm_rank(world,&me);
text = utils::strdup(arg[4]);
int n = strlen(text)+1;
copy = (char *) memory->smalloc(n*sizeof(char),"fix/print:copy");
work = (char *) memory->smalloc(n*sizeof(char),"fix/print:work");
int n = strlen(text) + 1;
copy = (char *) memory->smalloc(n * sizeof(char), "fix/print:copy");
work = (char *) memory->smalloc(n * sizeof(char), "fix/print:work");
maxcopy = maxwork = n;
// parse optional args
@ -57,48 +55,54 @@ FixPrint::FixPrint(LAMMPS *lmp, int narg, char **arg) :
int iarg = 5;
while (iarg < narg) {
if (strcmp(arg[iarg],"file") == 0 || strcmp(arg[iarg],"append") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix print command");
if (me == 0) {
if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
else fp = fopen(arg[iarg+1],"a");
if ((strcmp(arg[iarg], "file") == 0) || (strcmp(arg[iarg], "append") == 0)) {
if (iarg + 2 > narg)
utils::missing_cmd_args(FLERR, std::string("fix print ") + arg[iarg], error);
if (comm->me == 0) {
if (strcmp(arg[iarg], "file") == 0)
fp = fopen(arg[iarg + 1], "w");
else
fp = fopen(arg[iarg + 1], "a");
if (fp == nullptr)
error->one(FLERR,"Cannot open fix print file {}: {}",
arg[iarg+1], utils::getsyserror());
error->one(FLERR, "Cannot open fix print file {}: {}", arg[iarg + 1],
utils::getsyserror());
}
iarg += 2;
} else if (strcmp(arg[iarg],"screen") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix print command");
screenflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
} else if (strcmp(arg[iarg], "screen") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix print screen", error);
screenflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"title") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix print command");
delete [] title;
title = utils::strdup(arg[iarg+1]);
} else if (strcmp(arg[iarg], "title") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix print title", error);
delete[] title;
title = utils::strdup(arg[iarg + 1]);
iarg += 2;
} else error->all(FLERR,"Illegal fix print command");
} else
error->all(FLERR, "Unknown fix print keyword: {}", arg[iarg]);
}
// print file comment line
if (fp && me == 0) {
if (title) fprintf(fp,"%s\n",title);
else fprintf(fp,"# Fix print output for fix %s\n",id);
if (fp && (comm->me == 0)) {
if (title)
fprintf(fp, "%s\n", title);
else
fprintf(fp, "# Fix print output for fix %s\n", id);
}
delete [] title;
delete[] title;
}
/* ---------------------------------------------------------------------- */
FixPrint::~FixPrint()
{
delete [] text;
delete [] var_print;
delete[] text;
delete[] var_print;
memory->sfree(copy);
memory->sfree(work);
if (fp && me == 0) fclose(fp);
if (fp && (comm->me == 0)) fclose(fp);
}
/* ---------------------------------------------------------------------- */
@ -117,16 +121,16 @@ void FixPrint::init()
if (var_print) {
ivar_print = input->variable->find(var_print);
if (ivar_print < 0)
error->all(FLERR,"Variable name for fix print timestep does not exist");
error->all(FLERR, "Variable {} for fix print timestep does not exist", var_print);
if (!input->variable->equalstyle(ivar_print))
error->all(FLERR,"Variable for fix print timestep is invalid style");
next_print = static_cast<bigint>
(input->variable->compute_equal(ivar_print));
error->all(FLERR, "Variable {} for fix print timestep is invalid style", var_print);
next_print = static_cast<bigint>(input->variable->compute_equal(ivar_print));
if (next_print <= update->ntimestep)
error->all(FLERR,"Fix print timestep variable returned a bad timestep");
error->all(FLERR, "Fix print timestep variable {} returned a bad timestep: {}", var_print,
next_print);
} else {
if (update->ntimestep % nevery)
next_print = (update->ntimestep/nevery)*nevery + nevery;
next_print = (update->ntimestep / nevery) * nevery + nevery;
else
next_print = update->ntimestep;
}
@ -158,24 +162,23 @@ void FixPrint::end_of_step()
modify->clearstep_compute();
strncpy(copy,text,maxcopy);
input->substitute(copy,work,maxcopy,maxwork,0);
strncpy(copy, text, maxcopy);
input->substitute(copy, work, maxcopy, maxwork, 0);
if (var_print) {
next_print = static_cast<bigint>
(input->variable->compute_equal(ivar_print));
next_print = static_cast<bigint>(input->variable->compute_equal(ivar_print));
if (next_print <= update->ntimestep)
error->all(FLERR,"Fix print timestep variable returned a bad timestep");
error->all(FLERR, "Fix print timestep variable returned a bad timestep: {}", next_print);
} else {
next_print = (update->ntimestep/nevery)*nevery + nevery;
next_print = (update->ntimestep / nevery) * nevery + nevery;
}
modify->addstep_compute(next_print);
if (me == 0) {
if (screenflag) utils::logmesg(lmp,std::string(copy) + "\n");
if (comm->me == 0) {
if (screenflag) utils::logmesg(lmp, std::string(copy) + "\n");
if (fp) {
fmt::print(fp,"{}\n",copy);
fmt::print(fp, "{}\n", copy);
fflush(fp);
}
}

2
src/fix_print.h
View File

@ -34,7 +34,7 @@ class FixPrint : public Fix {
void end_of_step() override;
private:
int me, screenflag;
int screenflag;
FILE *fp;
char *text, *copy, *work;
int maxcopy, maxwork;