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move Force::open_potential() to utils::open_potential()

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This commit is contained in:
Axel Kohlmeyer
2020-08-29 22:37:14 -04:00
parent 798226967f
commit 4396dbd9a3
38 changed files with 43 additions and 98 deletions
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2
src/KOKKOS/pair_exp6_rx_kokkos.cpp
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@ -1723,7 +1723,7 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
FILE *fp;
fp = NULL;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open exp6/rx potential file %s",file);

2
src/MANYBODY/pair_eam_cd.cpp
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@ -504,7 +504,7 @@ void PairEAMCD::read_h_coeff(char *filename)
char line[MAXLINE];
char nextline[MAXLINE];
int convert_flag = unit_convert_flag;
fptr = force->open_potential(filename, &convert_flag);
fptr = utils::open_potential(filename, lmp, &convert_flag);
if (fptr == NULL)
error->one(FLERR,fmt::format("Cannot open EAMCD potential file {}",
filename));

2
src/MANYBODY/pair_eim.cpp
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@ -1061,7 +1061,7 @@ EIMPotentialFileReader::EIMPotentialFileReader(LAMMPS *lmp,
}
int unit_convert = auto_convert;
FILE *fp = force->open_potential(filename.c_str(), &unit_convert);
FILE *fp = utils::open_potential(filename, lmp, &unit_convert);
conversion_factor = utils::get_conversion_factor(utils::ENERGY,unit_convert);
if (fp == NULL) {

2
src/MANYBODY/pair_lcbop.cpp
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@ -969,7 +969,7 @@ void PairLCBOP::read_file(char *filename)
// read file on proc 0
if (me == 0) {
FILE *fp = force->open_potential(filename);
FILE *fp = utils::open_potential(filename,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open LCBOP potential file %s",filename);

2
src/MLIAP/mliap_descriptor_snap.cpp
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@ -376,7 +376,7 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
FILE *fpparam;
if (comm->me == 0) {
fpparam = force->open_potential(paramfilename);
fpparam = utils::open_potential(paramfilename,lmp,nullptr);
if (fpparam == NULL)
error->one(FLERR,fmt::format("Cannot open SNAP parameter file {}: {}",
paramfilename, utils::getsyserror()));

2
src/MLIAP/mliap_model.cpp
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@ -85,7 +85,7 @@ void MLIAPModel::read_coeffs(char *coefffilename)
FILE *fpcoeff;
if (comm->me == 0) {
fpcoeff = force->open_potential(coefffilename);
fpcoeff = utils::open_potential(coefffilename,lmp,nullptr);
if (fpcoeff == NULL)
error->one(FLERR,fmt::format("Cannot open MLIAPModel coeff file {}: {}",
coefffilename,utils::getsyserror()));

2
src/MOLECULE/fix_cmap.cpp
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@ -633,7 +633,7 @@ void FixCMAP::read_grid_map(char *cmapfile)
FILE *fp = NULL;
if (comm->me == 0) {
fp = force->open_potential(cmapfile);
fp = utils::open_potential(cmapfile,lmp,nullptr);
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open fix cmap file {}: {}",
cmapfile, utils::getsyserror()));

2
src/QEQ/fix_qeq.cpp
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@ -707,7 +707,7 @@ void FixQEq::read_file(char *file)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open fix qeq parameter file %s",file);

4
src/SNAP/pair_snap.cpp
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@ -515,7 +515,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
FILE *fpcoeff;
if (comm->me == 0) {
fpcoeff = force->open_potential(coefffilename);
fpcoeff = utils::open_potential(coefffilename,lmp,nullptr);
if (fpcoeff == NULL) {
char str[128];
snprintf(str,128,"Cannot open SNAP coefficient file %s",coefffilename);
@ -662,7 +662,7 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
FILE *fpparam;
if (comm->me == 0) {
fpparam = force->open_potential(paramfilename);
fpparam = utils::open_potential(paramfilename,lmp,nullptr);
if (fpparam == NULL) {
char str[128];
snprintf(str,128,"Cannot open SNAP parameter file %s",paramfilename);

2
src/USER-DPD/fix_eos_table.cpp
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@ -199,7 +199,7 @@ void FixEOStable::read_table(Table *tb, Table *tb2, char *file, char *keyword)
// open file
FILE *fp = force->open_potential(file);
FILE *fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open file %s",file);

6
src/USER-DPD/fix_rx.cpp
View File

@ -266,7 +266,7 @@ void FixRX::post_constructor()
FILE *fp;
fp = NULL;
if (comm->me == 0) {
fp = force->open_potential(kineticsFile);
fp = utils::open_potential(kineticsFile,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open rx file %s",kineticsFile);
@ -855,7 +855,7 @@ void FixRX::read_file(char *file)
FILE *fp;
fp = NULL;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open rx file %s",file);
@ -892,7 +892,7 @@ void FixRX::read_file(char *file)
}
// open file on proc 0
if (comm->me == 0) fp = force->open_potential(file);
if (comm->me == 0) fp = utils::open_potential(file,lmp,nullptr);
// read each reaction from kinetics file
eof=0;

2
src/USER-DPD/pair_exp6_rx.cpp
View File

@ -725,7 +725,7 @@ void PairExp6rx::read_file(char *file)
FILE *fp;
fp = NULL;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open exp6/rx potential file %s",file);

2
src/USER-DPD/pair_multi_lucy_rx.cpp
View File

@ -493,7 +493,7 @@ void PairMultiLucyRX::read_table(Table *tb, char *file, char *keyword)
// open file
FILE *fp = force->open_potential(file);
FILE *fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open file %s",file);

4
src/USER-MEAMC/pair_meamc.cpp
View File

@ -364,7 +364,7 @@ void PairMEAMC::read_files(const std::string &globalfile,
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(globalfile.c_str());
fp = utils::open_potential(globalfile,lmp,nullptr);
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
globalfile));
@ -563,7 +563,7 @@ void PairMEAMC::read_files(const std::string &globalfile,
// open user param file on proc 0
if (comm->me == 0) {
fp = force->open_potential(userfile.c_str());
fp = utils::open_potential(userfile,lmp,nullptr);
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
userfile));

2
src/USER-MESONT/pair_mesocnt.cpp
View File

@ -759,7 +759,7 @@ void PairMesoCNT::read_file()
// open file
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL)
error->one(FLERR,fmt::format("Cannot open mesocnt file: {}",file));

4
src/USER-MGPT/pair_mgpt.cpp
View File

@ -1904,8 +1904,8 @@ void PairMGPT::coeff(int narg, char **arg)
printf("Volumetric pressure is %s.\n",volpres_flag ? "on" : "off");
if(comm->me == 0) {
FILE *parmin_fp = force->open_potential(arg[2]);
FILE *potin_fp = force->open_potential(arg[3]);
FILE *parmin_fp = utils::open_potential(arg[2],lmp,nullptr);
FILE *potin_fp = utils::open_potential(arg[3],lmp,nullptr);
if (parmin_fp == NULL || potin_fp == NULL) {
char str[128];
sprintf(str,"Cannot open MGPT potential files %s %s",arg[2],arg[3]);

2
src/USER-MISC/dihedral_table_cut.cpp
View File

@ -1078,7 +1078,7 @@ void DihedralTableCut::read_table(Table *tb, char *file, char *keyword)
// open file
FILE *fp = force->open_potential(file);
FILE *fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
string err_msg = string("Cannot open file ") + string(file);
error->one(FLERR,err_msg);

2
src/USER-MISC/fix_electron_stopping.cpp
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@ -240,7 +240,7 @@ void FixElectronStopping::read_table(const char *file)
{
char line[MAXLINE];
FILE *fp = force->open_potential(file);
FILE *fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str, 128, "Cannot open stopping range table %s", file);

4
src/USER-MISC/fix_gle.cpp
View File

@ -221,7 +221,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
FILE *fgle = NULL;
char *fname = arg[7];
if (comm->me == 0) {
fgle = force->open_potential(fname);
fgle = utils::open_potential(fname,lmp,nullptr);
if (fgle == NULL) {
char str[128];
snprintf(str,128,"Cannot open A-matrix file %s",fname);
@ -291,7 +291,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
} else {
if (comm->me == 0) {
fgle = force->open_potential(fname);
fgle = utils::open_potential(fname,lmp,nullptr);
if (fgle == NULL) {
char str[128];
snprintf(str,128,"Cannot open C-matrix file %s",fname);

2
src/USER-MISC/fix_orient_eco.cpp
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@ -97,7 +97,7 @@ FixOrientECO::FixOrientECO(LAMMPS *lmp, int narg, char **arg) :
char *result;
int count;
FILE *infile = force->open_potential(dir_filename);
FILE *infile = utils::open_potential(dir_filename,lmp,nullptr);
if (infile == NULL)
error->one(FLERR,fmt::format("Cannot open fix orient/eco file {}: {}",
dir_filename, utils::getsyserror()));

2
src/USER-MISC/pair_agni.cpp
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@ -358,7 +358,7 @@ void PairAGNI::read_file(char *file)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open AGNI potential file %s",file);

2
src/USER-MISC/pair_drip.cpp
View File

@ -223,7 +223,7 @@ void PairDRIP::read_file(char *filename)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(filename);
fp = utils::open_potential(filename,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open DRIP potential file %s",filename);

2
src/USER-MISC/pair_edip.cpp
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@ -883,7 +883,7 @@ void PairEDIP::read_file(char *file)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open EDIP potential file %s",file);

2
src/USER-MISC/pair_edip_multi.cpp
View File

@ -640,7 +640,7 @@ void PairEDIPMulti::read_file(char *file)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open EDIP potential file %s",file);

2
src/USER-MISC/pair_extep.cpp
View File

@ -589,7 +589,7 @@ void PairExTeP::read_file(char *file)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open ExTeP potential file %s",file);

2
src/USER-MISC/pair_ilp_graphene_hbn.cpp
View File

@ -256,7 +256,7 @@ void PairILPGrapheneHBN::read_file(char *filename)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(filename);
fp = utils::open_potential(filename,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open ILP potential file %s",filename);

2
src/USER-MISC/pair_kolmogorov_crespi_full.cpp
View File

@ -257,7 +257,7 @@ void PairKolmogorovCrespiFull::read_file(char *filename)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(filename);
fp = utils::open_potential(filename,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open KC potential file %s",filename);

2
src/USER-MISC/pair_kolmogorov_crespi_z.cpp
View File

@ -315,7 +315,7 @@ void PairKolmogorovCrespiZ::read_file(char *filename)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(filename);
fp = utils::open_potential(filename,lmp,nullptr);
if (fp == NULL) {
char str[128];
snprintf(str,128,"Cannot open KC potential file %s",filename);

2
src/USER-MISC/pair_lebedeva_z.cpp
View File

@ -311,7 +311,7 @@ void PairLebedevaZ::read_file(char *filename)
FILE *fp;
if (comm->me == 0) {
fp = force->open_potential(filename);
fp = utils::open_potential(filename,lmp,nullptr);
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open Lebedeva potential file %s",filename);

2
src/USER-MISC/pair_list.cpp
View File

@ -209,7 +209,7 @@ void PairList::settings(int narg, char **arg)
if (strcmp(arg[2],"check") == 0) check_flag = 1;
}
FILE *fp = force->open_potential(arg[0]);
FILE *fp = utils::open_potential(arg[0],lmp,nullptr);
char line[1024];
if (fp == NULL)
error->all(FLERR,"Cannot open pair list file");

2
src/USER-MISC/pair_meam_spline.cpp
View File

@ -458,7 +458,7 @@ void PairMEAMSpline::read_file(const char* filename)
int nmultichoose2; // = (n+1)*n/2;
if(comm->me == 0) {
FILE *fp = force->open_potential(filename);
FILE *fp = utils::open_potential(filename,lmp,nullptr);
if(fp == NULL) {
char str[1024];
snprintf(str,128,"Cannot open spline MEAM potential file %s", filename);

2
src/USER-MISC/pair_meam_sw_spline.cpp
View File

@ -460,7 +460,7 @@ void PairMEAMSWSpline::coeff(int narg, char **arg)
void PairMEAMSWSpline::read_file(const char* filename)
{
if(comm->me == 0) {
FILE *fp = force->open_potential(filename);
FILE *fp = utils::open_potential(filename,lmp,nullptr);
if(fp == NULL) {
char str[1024];
snprintf(str,1024,"Cannot open spline MEAM potential file %s", filename);

2
src/USER-REAXC/pair_reaxc.cpp
View File

@ -317,7 +317,7 @@ void PairReaxC::coeff( int nargs, char **args )
char *file = args[2];
FILE *fp;
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if (fp != NULL)
Read_Force_Field(fp, &(system->reax_param), control);
else {

2
src/USER-SMTBQ/pair_smtbq.cpp
View File

@ -410,7 +410,7 @@ void PairSMTBQ::read_file(char *file)
// open file on all processors
FILE *fp;
fp = force->open_potential(file);
fp = utils::open_potential(file,lmp,nullptr);
if ( fp == NULL ) {
char str[128];
snprintf(str,128,"Cannot open SMTBQ potential file %s",file);

53
src/force.cpp
View File

@ -836,59 +836,6 @@ void Force::set_special(int narg, char **arg)
error->all(FLERR,"Illegal special_bonds command");
}
/* ----------------------------------------------------------------------
open a potential file as specified by name
if fails, search in dir specified by env variable LAMMPS_POTENTIALS
------------------------------------------------------------------------- */
FILE *Force::open_potential(const char *name, int *auto_convert)
{
std::string filepath = utils::get_potential_file_path(name);
if(!filepath.empty()) {
std::string unit_style = update->unit_style;
std::string date = utils::get_potential_date(filepath, "potential");
std::string units = utils::get_potential_units(filepath, "potential");
if(!date.empty() && (comm->me == 0)) {
utils::logmesg(lmp, fmt::format("Reading potential file {} "
"with DATE: {}\n", name, date));
}
if (auto_convert == nullptr) {
if (!units.empty() && (units != unit_style) && (comm->me == 0)) {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name, units,
unit_style));
return nullptr;
}
} else {
if (units.empty() || units == unit_style) {
*auto_convert = utils::NOCONVERT;
} else {
if ((units == "metal") && (unit_style == "real")
&& (*auto_convert & utils::METAL2REAL)) {
*auto_convert = utils::METAL2REAL;
} else if ((units == "real") && (unit_style == "metal")
&& (*auto_convert & utils::REAL2METAL)) {
*auto_convert = utils::REAL2METAL;
} else {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name,
units, unit_style));
return nullptr;
}
}
if ((*auto_convert != utils::NOCONVERT) && (comm->me == 0))
lmp->error->warning(FLERR, fmt::format("Converting potential file in "
"{} units to {} units",
units, unit_style));
}
return fopen(filepath.c_str(), "r");
}
return nullptr;
}
/* ----------------------------------------------------------------------
memory usage of force classes
------------------------------------------------------------------------- */

2
src/force.h
View File

@ -129,8 +129,6 @@ class Force : protected Pointers {
void store_style(char *&, const std::string &, int);
void set_special(int, char **);
FILE *open_potential(const char *, int *auto_convert = nullptr);
bigint memory_usage();
private:

3
src/utils.cpp
View File

@ -939,7 +939,8 @@ double utils::get_conversion_factor(const int property, const int conversion)
if fails, search in dir specified by env variable LAMMPS_POTENTIALS
------------------------------------------------------------------------- */
FILE *utils::open_potential(const char *name, LAMMPS *lmp, int *auto_convert)
FILE *utils::open_potential(const std::string &name, LAMMPS *lmp,
int *auto_convert)
{
auto error = lmp->error;
auto me = lmp->comm->me;

3
src/utils.h
View File

@ -382,8 +382,7 @@ value is compared to the current :doc:`unit style <units>` setting.
* \param auto_convert pointer to automatic unit conversion bitmask
* \return FILE pointer of the opened potential file or NULL
*/
FILE *open_potential(const char *name, LAMMPS *lmp,
int *auto_convert=nullptr);
FILE *open_potential(const std::string &name, LAMMPS *lmp, int *auto_convert);
/** Convert a time string to seconds
*