git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7379 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2011-12-16 21:15:49 +00:00
parent 70316a8f77
commit 4f48544d41
61 changed files with 108 additions and 104 deletions

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@ -460,7 +460,7 @@ double PairLJClass2CoulLong::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairLJClass2CoulLong::extract(char *str, int &dim) void *PairLJClass2CoulLong::extract(const char *str, int &dim)
{ {
dim = 0; dim = 0;
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;

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@ -38,7 +38,7 @@ class PairLJClass2CoulLong : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_lj_global; double cut_lj_global;

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@ -489,7 +489,7 @@ double PairBornCoulLong::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairBornCoulLong::extract(char *str, int &dim) void *PairBornCoulLong::extract(const char *str, int &dim)
{ {
dim = 0; dim = 0;
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;

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@ -38,7 +38,7 @@ class PairBornCoulLong : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_lj_global; double cut_lj_global;

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@ -459,7 +459,7 @@ double PairBuckCoulLong::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairBuckCoulLong::extract(char *str, int &dim) void *PairBuckCoulLong::extract(const char *str, int &dim)
{ {
dim = 0; dim = 0;
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;

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@ -38,7 +38,7 @@ class PairBuckCoulLong : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_lj_global; double cut_lj_global;

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@ -556,7 +556,7 @@ double PairCoulLong::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairCoulLong::extract(char *str, int &dim) void *PairCoulLong::extract(const char *str, int &dim)
{ {
if (strcmp(str,"cut_coul") == 0) { if (strcmp(str,"cut_coul") == 0) {
dim = 0; dim = 0;

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@ -38,7 +38,7 @@ class PairCoulLong : public Pair {
virtual void write_restart_settings(FILE *); virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *); virtual void read_restart_settings(FILE *);
virtual double single(int, int, int, int, double, double, double, double &); virtual double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_coul,cut_coulsq; double cut_coul,cut_coulsq;

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@ -1181,7 +1181,7 @@ double PairLJCharmmCoulLong::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairLJCharmmCoulLong::extract(char *str, int &dim) void *PairLJCharmmCoulLong::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1; if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;

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@ -44,7 +44,7 @@ class PairLJCharmmCoulLong : public Pair {
void compute_inner(); void compute_inner();
void compute_middle(); void compute_middle();
void compute_outer(int, int); void compute_outer(int, int);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
int implicit; int implicit;

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@ -1122,7 +1122,7 @@ double PairLJCutCoulLong::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairLJCutCoulLong::extract(char *str, int &dim) void *PairLJCutCoulLong::extract(const char *str, int &dim)
{ {
dim = 0; dim = 0;
if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul; if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;

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@ -43,7 +43,7 @@ class PairLJCutCoulLong : public Pair {
void compute_inner(); void compute_inner();
void compute_middle(); void compute_middle();
void compute_outer(int, int); void compute_outer(int, int);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_lj_global; double cut_lj_global;

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@ -503,7 +503,7 @@ void PairLJCutCoulLongTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairLJCutCoulLongTIP4P::extract(char *str, int &dim) void *PairLJCutCoulLongTIP4P::extract(const char *str, int &dim)
{ {
dim = 0; dim = 0;
if (strcmp(str,"qdist") == 0) return (void *) &qdist; if (strcmp(str,"qdist") == 0) return (void *) &qdist;

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@ -32,7 +32,7 @@ class PairLJCutCoulLongTIP4P : public PairLJCutCoulLong {
void init_style(); void init_style();
void write_restart_settings(FILE *fp); void write_restart_settings(FILE *fp);
void read_restart_settings(FILE *fp); void read_restart_settings(FILE *fp);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
int typeH,typeO; // atom types of TIP4P water H and O atoms int typeH,typeO; // atom types of TIP4P water H and O atoms

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@ -67,8 +67,8 @@ FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) :
char **newarg = new char*[3]; char **newarg = new char*[3];
newarg[0] = id_temp; newarg[0] = id_temp;
newarg[1] = "all"; newarg[1] = (char *) "all";
newarg[2] = "temp"; newarg[2] = (char *) "temp";
modify->add_compute(3,newarg); modify->add_compute(3,newarg);
delete [] newarg; delete [] newarg;
tflag = 1; tflag = 1;

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@ -36,10 +36,11 @@ using namespace LAMMPS_NS;
enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2}; enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11,L12,B2};
int nkeywords = 21; int nkeywords = 21;
char *keywords[] = {"Ec","alpha","rho0","delta","lattce", const char *keywords[] = {"Ec","alpha","rho0","delta","lattce",
"attrac","repuls","nn2","Cmin","Cmax","rc","delr", "attrac","repuls","nn2","Cmin","Cmax","rc","delr",
"augt1","gsmooth_factor","re","ialloy","mixture_ref_t", "augt1","gsmooth_factor","re","ialloy",
"erose_form","zbl","emb_lin_neg","bkgd_dyn"}; "mixture_ref_t","erose_form","zbl",
"emb_lin_neg","bkgd_dyn"};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -493,7 +493,7 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairLJCharmmCoulCharmm::extract(char *str, int &dim) void *PairLJCharmmCoulCharmm::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1; if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;

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@ -38,7 +38,7 @@ class PairLJCharmmCoulCharmm : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
virtual double single(int, int, int, int, double, double, double, double &); virtual double single(int, int, int, int, double, double, double, double &);
virtual void *extract(char *, int &); virtual void *extract(const char *, int &);
protected: protected:
int implicit; int implicit;

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@ -69,7 +69,8 @@ void ComputeEventDisplace::init()
if (id_event != NULL) { if (id_event != NULL) {
int ifix = modify->find_fix(id_event); int ifix = modify->find_fix(id_event);
if (ifix < 0) error->all(FLERR,"Could not find compute event/displace fix ID"); if (ifix < 0) error->all(FLERR,
"Could not find compute event/displace fix ID");
fix_event = (FixEvent*) modify->fix[ifix]; fix_event = (FixEvent*) modify->fix[ifix];
if (strcmp(fix_event->style,"EVENT/PRD") != 0 && if (strcmp(fix_event->style,"EVENT/PRD") != 0 &&
@ -145,7 +146,7 @@ double ComputeEventDisplace::compute_scalar()
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void ComputeEventDisplace::reset_extra_compute_fix(char *id_new) void ComputeEventDisplace::reset_extra_compute_fix(const char *id_new)
{ {
delete [] id_event; delete [] id_event;
id_event = NULL; id_event = NULL;

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@ -30,7 +30,7 @@ class ComputeEventDisplace : public Compute {
~ComputeEventDisplace(); ~ComputeEventDisplace();
void init(); void init();
double compute_scalar(); double compute_scalar();
void reset_extra_compute_fix(char *); void reset_extra_compute_fix(const char *);
private: private:
int triclinic; int triclinic;

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@ -768,12 +768,12 @@ void PRD::options(int narg, char **arg)
maxeval = 50; maxeval = 50;
temp_flag = 0; temp_flag = 0;
char *str = "geom"; char *str = (char *) "geom";
int n = strlen(str) + 1; int n = strlen(str) + 1;
loop_setting = new char[n]; loop_setting = new char[n];
strcpy(loop_setting,str); strcpy(loop_setting,str);
str = "gaussian"; str = (char *) "gaussian";
n = strlen(str) + 1; n = strlen(str) + 1;
dist_setting = new char[n]; dist_setting = new char[n];
strcpy(dist_setting,str); strcpy(dist_setting,str);

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@ -932,16 +932,16 @@ void TAD::compute_tlo(int ievent)
// update first event // update first event
char* statstr = "D "; char* statstr = (char *) "D ";
if (ievent == 0) { if (ievent == 0) {
deltfirst = deltlo; deltfirst = deltlo;
event_first = ievent; event_first = ievent;
statstr = "DF"; statstr = (char *) "DF";
} else if (deltlo < deltfirst) { } else if (deltlo < deltfirst) {
deltfirst = deltlo; deltfirst = deltlo;
event_first = ievent; event_first = ievent;
statstr = "DF"; statstr = (char *) "DF";
} }
// first-replica output about each event // first-replica output about each event

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@ -175,8 +175,8 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
char **newarg = new char*[3]; char **newarg = new char*[3];
newarg[0] = id_temp; newarg[0] = id_temp;
newarg[1] = "all"; newarg[1] = (char *) "all";
newarg[2] = "temp"; newarg[2] = (char *) "temp";
modify->add_compute(3,newarg); modify->add_compute(3,newarg);
delete [] newarg; delete [] newarg;
tflag = 1; tflag = 1;
@ -192,8 +192,8 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
newarg = new char*[4]; newarg = new char*[4];
newarg[0] = id_press; newarg[0] = id_press;
newarg[1] = "all"; newarg[1] = (char *) "all";
newarg[2] = "pressure"; newarg[2] = (char *) "pressure";
newarg[3] = id_temp; newarg[3] = id_temp;
modify->add_compute(4,newarg); modify->add_compute(4,newarg);
delete [] newarg; delete [] newarg;

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@ -44,7 +44,8 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
for (int i = 0; i < n-1; i++) for (int i = 0; i < n-1; i++)
if (!isalnum(id[i]) && id[i] != '_') if (!isalnum(id[i]) && id[i] != '_')
error->all(FLERR,"Compute ID must be alphanumeric or underscore characters"); error->all(FLERR,
"Compute ID must be alphanumeric or underscore characters");
igroup = group->find(arg[1]); igroup = group->find(arg[1]);
if (igroup == -1) error->all(FLERR,"Could not find compute group ID"); if (igroup == -1) error->all(FLERR,"Could not find compute group ID");
@ -135,9 +136,10 @@ void Compute::reset_extra_dof()
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void Compute::reset_extra_compute_fix(char *) void Compute::reset_extra_compute_fix(const char *)
{ {
error->all(FLERR,"Compute does not allow an extra compute or fix to be reset"); error->all(FLERR,
"Compute does not allow an extra compute or fix to be reset");
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

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@ -103,7 +103,7 @@ class Compute : protected Pointers {
virtual void restore_bias(int, double *) {} virtual void restore_bias(int, double *) {}
virtual void restore_bias_all() {} virtual void restore_bias_all() {}
virtual void reset_extra_compute_fix(char *); virtual void reset_extra_compute_fix(const char *);
void addstep(bigint); void addstep(bigint);
int matchstep(bigint); int matchstep(bigint);

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@ -277,7 +277,7 @@ void ComputePressure::virial_compute(int n, int ndiag)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void ComputePressure::reset_extra_compute_fix(char *id_new) void ComputePressure::reset_extra_compute_fix(const char *id_new)
{ {
delete [] id_temp; delete [] id_temp;
int n = strlen(id_new) + 1; int n = strlen(id_new) + 1;

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@ -31,7 +31,7 @@ class ComputePressure : public Compute {
void init(); void init();
double compute_scalar(); double compute_scalar();
void compute_vector(); void compute_vector();
void reset_extra_compute_fix(char *); void reset_extra_compute_fix(const char *);
protected: protected:
double boltz,nktv2p,inv_volume; double boltz,nktv2p,inv_volume;

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@ -74,13 +74,13 @@ void DumpAtom::init_style()
// setup column string // setup column string
if (scale_flag == 0 && image_flag == 0) if (scale_flag == 0 && image_flag == 0)
columns = "id type x y z"; columns = (char *) "id type x y z";
else if (scale_flag == 0 && image_flag == 1) else if (scale_flag == 0 && image_flag == 1)
columns = "id type x y z ix iy iz"; columns = (char *) "id type x y z ix iy iz";
else if (scale_flag == 1 && image_flag == 0) else if (scale_flag == 1 && image_flag == 0)
columns = "id type xs ys zs"; columns = (char *) "id type xs ys zs";
else if (scale_flag == 1 && image_flag == 1) else if (scale_flag == 1 && image_flag == 1)
columns = "id type xs ys zs ix iy iz"; columns = (char *) "id type xs ys zs ix iy iz";
// setup function ptrs // setup function ptrs

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@ -1833,9 +1833,9 @@ double *DumpImage::value2color(double value)
search user-defined color names first, then the list of NCOLORS names search user-defined color names first, then the list of NCOLORS names
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
double *DumpImage::color2rgb(char *color) double *DumpImage::color2rgb(const char *color)
{ {
static char *name[NCOLORS] = { static const char *name[NCOLORS] = {
"aliceblue", "aliceblue",
"antiquewhite", "antiquewhite",
"aqua", "aqua",
@ -2136,8 +2136,7 @@ double *DumpImage::color2rgb(char *color)
double *DumpImage::element2color(char *element) double *DumpImage::element2color(char *element)
{ {
static const char *name[NELEMENTS] = {
static char *name[NELEMENTS] = {
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne",
"Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca",
"Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",
@ -2276,7 +2275,7 @@ double *DumpImage::element2color(char *element)
double DumpImage::element2diam(char *element) double DumpImage::element2diam(char *element)
{ {
static char *name[NELEMENTS] = { static const char *name[NELEMENTS] = {
"H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne",
"Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca",
"Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",

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@ -152,7 +152,7 @@ class DumpImage : public DumpCustom {
void write_PPM(); void write_PPM();
double *value2color(double); double *value2color(double);
double *color2rgb(char *); double *color2rgb(const char *);
double *element2color(char *); double *element2color(char *);
double element2diam(char *); double element2diam(char *);

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@ -88,7 +88,7 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
// setup default label string // setup default label string
char *str = "ENTRIES"; char *str = (char *) "ENTRIES";
n = strlen(str) + 1; n = strlen(str) + 1;
label = new char[n]; label = new char[n];
strcpy(label,str); strcpy(label,str);

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@ -129,7 +129,7 @@ void Error::warning(const char *file, int line, const char *str, int logflag)
write message to screen and logfile (if logflag is set) write message to screen and logfile (if logflag is set)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Error::message(const char *file, int line, char *str, int logflag) void Error::message(const char *file, int line, const char *str, int logflag)
{ {
if (screen) fprintf(screen,"%s (%s:%d)\n",str,file,line); if (screen) fprintf(screen,"%s (%s:%d)\n",str,file,line);
if (logflag && logfile) fprintf(logfile,"%s (%s:%d)\n",str,file,line); if (logflag && logfile) fprintf(logfile,"%s (%s:%d)\n",str,file,line);

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@ -28,7 +28,7 @@ class Error : protected Pointers {
void all(const char *, int, const char *); void all(const char *, int, const char *);
void one(const char *, int, const char *); void one(const char *, int, const char *);
void warning(const char *, int, const char *, int = 1); void warning(const char *, int, const char *, int = 1);
void message(const char *, int, char *, int = 1); void message(const char *, int, const char *, int = 1);
void done(); void done();
}; };

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@ -1167,9 +1167,9 @@ void Input::package()
} else if (strcmp(arg[0],"gpu") == 0) { } else if (strcmp(arg[0],"gpu") == 0) {
char **fixarg = new char*[2+narg]; char **fixarg = new char*[2+narg];
fixarg[0] = "package_gpu"; fixarg[0] = (char *) "package_gpu";
fixarg[1] = "all"; fixarg[1] = (char *) "all";
fixarg[2] = "GPU"; fixarg[2] = (char *) "GPU";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i]; for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->allow_early_fix = 1; modify->allow_early_fix = 1;
modify->add_fix(2+narg,fixarg,NULL); modify->add_fix(2+narg,fixarg,NULL);
@ -1178,9 +1178,9 @@ void Input::package()
} else if (strcmp(arg[0],"omp") == 0) { } else if (strcmp(arg[0],"omp") == 0) {
char **fixarg = new char*[2+narg]; char **fixarg = new char*[2+narg];
fixarg[0] = "package_omp"; fixarg[0] = (char *) "package_omp";
fixarg[1] = "all"; fixarg[1] = (char *) "all";
fixarg[2] = "OMP"; fixarg[2] = (char *) "OMP";
for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i]; for (int i = 1; i < narg; i++) fixarg[i+2] = arg[i];
modify->allow_early_fix = 1; modify->allow_early_fix = 1;
modify->add_fix(2+narg,fixarg,NULL); modify->add_fix(2+narg,fixarg,NULL);

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@ -73,7 +73,7 @@ void KSpace::modify_params(int narg, char **arg)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *KSpace::extract(char *str) void *KSpace::extract(const char *str)
{ {
if (strcmp(str,"scale") == 0) return (void *) &scale; if (strcmp(str,"scale") == 0) return (void *) &scale;
return NULL; return NULL;

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@ -29,7 +29,7 @@ class KSpace : protected Pointers {
KSpace(class LAMMPS *, int, char **); KSpace(class LAMMPS *, int, char **);
virtual ~KSpace() {} virtual ~KSpace() {}
void modify_params(int, char **); void modify_params(int, char **);
void *extract(char *); void *extract(const char *);
virtual void init() = 0; virtual void init() = 0;
virtual void setup() = 0; virtual void setup() = 0;

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@ -750,15 +750,15 @@ double Min::fnorm_inf()
char *Min::stopstrings(int n) char *Min::stopstrings(int n)
{ {
char *strings[] = {"max iterations", const char *strings[] = {"max iterations",
"max force evaluations", "max force evaluations",
"energy tolerance", "energy tolerance",
"force tolerance", "force tolerance",
"search direction is not downhill", "search direction is not downhill",
"linesearch alpha is zero", "linesearch alpha is zero",
"forces are zero", "forces are zero",
"quadratic factors are zero", "quadratic factors are zero",
"trust region too small", "trust region too small",
"HFTN minimizer error"}; "HFTN minimizer error"};
return strings[n]; return (char *) strings[n];
} }

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@ -839,7 +839,7 @@ void Modify::modify_compute(int narg, char **arg)
delete a Compute from list of Computes delete a Compute from list of Computes
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Modify::delete_compute(char *id) void Modify::delete_compute(const char *id)
{ {
int icompute = find_compute(id); int icompute = find_compute(id);
if (icompute < 0) error->all(FLERR,"Could not find compute ID to delete"); if (icompute < 0) error->all(FLERR,"Could not find compute ID to delete");
@ -856,7 +856,7 @@ void Modify::delete_compute(char *id)
return index of compute or -1 if not found return index of compute or -1 if not found
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
int Modify::find_compute(char *id) int Modify::find_compute(const char *id)
{ {
int icompute; int icompute;
for (icompute = 0; icompute < ncompute; icompute++) for (icompute = 0; icompute < ncompute; icompute++)

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@ -88,8 +88,8 @@ class Modify : protected Pointers {
void add_compute(int, char **, char *suffix = NULL); void add_compute(int, char **, char *suffix = NULL);
void modify_compute(int, char **); void modify_compute(int, char **);
void delete_compute(char *); void delete_compute(const char *);
int find_compute(char *); int find_compute(const char *);
void clearstep_compute(); void clearstep_compute();
void addstep_compute(bigint); void addstep_compute(bigint);
void addstep_compute_all(bigint); void addstep_compute_all(bigint);

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@ -120,7 +120,7 @@ class Pair : protected Pointers {
// specific child-class methods for certain Pair styles // specific child-class methods for certain Pair styles
virtual void *extract(char *, int &) {return NULL;} virtual void *extract(const char *, int &) {return NULL;}
virtual void swap_eam(double *, double **) {} virtual void swap_eam(double *, double **) {}
virtual void reset_dt() {} virtual void reset_dt() {}
virtual void min_xf_pointers(int, double **, double **) {} virtual void min_xf_pointers(int, double **, double **) {}

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@ -399,7 +399,7 @@ double PairBorn::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairBorn::extract(char *str, int &dim) void *PairBorn::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"a") == 0) return (void *) a; if (strcmp(str,"a") == 0) return (void *) a;

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@ -38,7 +38,7 @@ class PairBorn : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_global; double cut_global;

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@ -369,7 +369,7 @@ double PairBuck::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairBuck::extract(char *str, int &dim) void *PairBuck::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"a") == 0) return (void *) a; if (strcmp(str,"a") == 0) return (void *) a;

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@ -37,7 +37,7 @@ class PairBuck : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_global; double cut_global;

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@ -300,7 +300,7 @@ double PairCoulCut::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairCoulCut::extract(char *str, int &dim) void *PairCoulCut::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"scale") == 0) return (void *) scale; if (strcmp(str,"scale") == 0) return (void *) scale;

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@ -38,7 +38,7 @@ class PairCoulCut : public Pair {
virtual void write_restart_settings(FILE *); virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *); virtual void read_restart_settings(FILE *);
virtual double single(int, int, int, int, double, double, double, double &); virtual double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_global; double cut_global;

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@ -327,7 +327,7 @@ double PairGauss::single(int i, int j, int itype, int jtype, double rsq,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairGauss::extract(char *str, int &dim) void *PairGauss::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"a") == 0) return (void *) a; if (strcmp(str,"a") == 0) return (void *) a;

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@ -37,7 +37,7 @@ class PairGauss : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_global; double cut_global;

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@ -676,7 +676,7 @@ double PairHybrid::memory_usage()
for cut_coul, insure all non-NULL results are equal since required by Kspace for cut_coul, insure all non-NULL results are equal since required by Kspace
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void *PairHybrid::extract(char *str, int &dim) void *PairHybrid::extract(const char *str, int &dim)
{ {
void *cutptr = NULL; void *cutptr = NULL;
void *ptr; void *ptr;

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@ -47,7 +47,7 @@ class PairHybrid : public Pair {
void compute_inner(); void compute_inner();
void compute_middle(); void compute_middle();
void compute_outer(int, int); void compute_outer(int, int);
void *extract(char *, int &); void *extract(const char *, int &);
void reset_dt(); void reset_dt();
int check_ijtype(int, int, char *); int check_ijtype(int, int, char *);

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@ -696,7 +696,7 @@ double PairLJCut::single(int i, int j, int itype, int jtype, double rsq,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairLJCut::extract(char *str, int &dim) void *PairLJCut::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"epsilon") == 0) return (void *) epsilon; if (strcmp(str,"epsilon") == 0) return (void *) epsilon;

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@ -39,7 +39,7 @@ class PairLJCut : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
void compute_inner(); void compute_inner();
void compute_middle(); void compute_middle();

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@ -299,7 +299,7 @@ double PairSoft::single(int i, int j, int itype, int jtype, double rsq,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void *PairSoft::extract(char *str, int &dim) void *PairSoft::extract(const char *str, int &dim)
{ {
dim = 2; dim = 2;
if (strcmp(str,"a") == 0) return (void *) prefactor; if (strcmp(str,"a") == 0) return (void *) prefactor;

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@ -40,7 +40,7 @@ class PairSoft : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
double cut_global; double cut_global;

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@ -947,7 +947,7 @@ double PairTable::single(int i, int j, int itype, int jtype, double rsq,
no way to know which tables are active since pair::init() not yet called no way to know which tables are active since pair::init() not yet called
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void *PairTable::extract(char *str, int &dim) void *PairTable::extract(const char *str, int &dim)
{ {
if (strcmp(str,"cut_coul") != 0) return NULL; if (strcmp(str,"cut_coul") != 0) return NULL;
if (ntables == 0) error->all(FLERR,"All pair coeffs are not set"); if (ntables == 0) error->all(FLERR,"All pair coeffs are not set");
@ -955,7 +955,8 @@ void *PairTable::extract(char *str, int &dim)
double cut_coul = tables[0].cut; double cut_coul = tables[0].cut;
for (int m = 1; m < ntables; m++) for (int m = 1; m < ntables; m++)
if (tables[m].cut != cut_coul) if (tables[m].cut != cut_coul)
error->all(FLERR,"Pair table cutoffs must all be equal to use with KSpace"); error->all(FLERR,
"Pair table cutoffs must all be equal to use with KSpace");
dim = 0; dim = 0;
return &tables[0].cut; return &tables[0].cut;
} }

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@ -38,7 +38,7 @@ class PairTable : public Pair {
void write_restart_settings(FILE *); void write_restart_settings(FILE *);
void read_restart_settings(FILE *); void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &); void *extract(const char *, int &);
protected: protected:
int tabstyle,tablength; int tabstyle,tablength;

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@ -325,7 +325,7 @@ void ReadData::header(int flag)
// customize for new sections // customize for new sections
char *section_keywords[NSECTIONS] = const char *section_keywords[NSECTIONS] =
{"Atoms","Velocities","Ellipsoids","Lines","Triangles", {"Atoms","Velocities","Ellipsoids","Lines","Triangles",
"Bonds","Angles","Dihedrals","Impropers", "Bonds","Angles","Dihedrals","Impropers",
"Masses","Pair Coeffs","Bond Coeffs","Angle Coeffs", "Masses","Pair Coeffs","Bond Coeffs","Angle Coeffs",
@ -604,7 +604,7 @@ void ReadData::velocities()
to find atoms, must build atom map if not a molecular system to find atoms, must build atom map if not a molecular system
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void ReadData::bonus(bigint nbonus, AtomVec *ptr, char *type) void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
{ {
int i,m,nchunk; int i,m,nchunk;
@ -1426,7 +1426,7 @@ void ReadData::skip_lines(int n)
if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2" if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2"
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void ReadData::parse_coeffs(char *line, char *addstr, int dupflag) void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag)
{ {
char *ptr; char *ptr;
if (ptr = strchr(line,'#')) *ptr = '\0'; if (ptr = strchr(line,'#')) *ptr = '\0';
@ -1439,9 +1439,9 @@ void ReadData::parse_coeffs(char *line, char *addstr, int dupflag)
arg = (char **) arg = (char **)
memory->srealloc(arg,maxarg*sizeof(char *),"read_data:arg"); memory->srealloc(arg,maxarg*sizeof(char *),"read_data:arg");
} }
if (addstr && narg == 1 && !islower(word[0])) arg[narg++] = addstr; if (addstr && narg == 1 && !islower(word[0])) arg[narg++] = (char *) addstr;
arg[narg++] = word; arg[narg++] = word;
if (addstr && narg == 2 && islower(word[0])) arg[narg++] = addstr; if (addstr && narg == 2 && islower(word[0])) arg[narg++] = (char *) addstr;
if (dupflag && narg == 1) arg[narg++] = word; if (dupflag && narg == 1) arg[narg++] = word;
word = strtok(NULL," \t\n\r\f"); word = strtok(NULL," \t\n\r\f");
} }

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@ -51,11 +51,11 @@ class ReadData : protected Pointers {
void header(int); void header(int);
void parse_keyword(int, int); void parse_keyword(int, int);
void skip_lines(int); void skip_lines(int);
void parse_coeffs(char *, char *, int); void parse_coeffs(char *, const char *, int);
void atoms(); void atoms();
void velocities(); void velocities();
void bonus(bigint, class AtomVec *, char *); void bonus(bigint, class AtomVec *, const char *);
void bonds(); void bonds();
void angles(); void angles();

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@ -134,7 +134,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
// format strings // format strings
char *bigint_format = BIGINT_FORMAT; char *bigint_format = (char *) BIGINT_FORMAT;
char *fformat_multi = (char *) "---------------- Step %%8%s ----- " char *fformat_multi = (char *) "---------------- Step %%8%s ----- "
"CPU = %%11.4f (sec) ----------------"; "CPU = %%11.4f (sec) ----------------";

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@ -114,7 +114,7 @@ void Velocity::command(int narg, char **arg)
initialization of defaults before calling velocity methods externaly initialization of defaults before calling velocity methods externaly
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
void Velocity::init_external(char *extgroup) void Velocity::init_external(const char *extgroup)
{ {
igroup = group->find(extgroup); igroup = group->find(extgroup);
if (igroup == -1) error->all(FLERR,"Could not find velocity group ID"); if (igroup == -1) error->all(FLERR,"Could not find velocity group ID");

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@ -28,7 +28,7 @@ class Velocity : protected Pointers {
public: public:
Velocity(class LAMMPS *); Velocity(class LAMMPS *);
void command(int, char **); void command(int, char **);
void init_external(char *); void init_external(const char *);
void options(int, char **); void options(int, char **);
void create(double, int); void create(double, int);