From cb7f385d431299b286485dd1ca46621353184e0d Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Tue, 23 Jul 2013 19:01:37 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10310
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/Make.sh | 2 +-
src/force.cpp | 49 ++++++----
src/force.h | 8 ++
src/input.cpp | 216 ++++++++++++++++++++++++--------------------
src/input.h | 7 ++
src/modify.cpp | 117 +++++++++++++-----------
src/modify.h | 12 +++
src/pair_hybrid.cpp | 53 +----------
src/pair_hybrid.h | 5 -
9 files changed, 244 insertions(+), 225 deletions(-)
diff --git a/src/Make.sh b/src/Make.sh
index 3b8ef4c130..3362c03233 100644
--- a/src/Make.sh
+++ b/src/Make.sh
@@ -71,7 +71,7 @@ if (test $1 = "style") then
style INTEGRATE_CLASS "" integrate update
style KSPACE_CLASS "" kspace force
style MINIMIZE_CLASS min_ minimize update
- style PAIR_CLASS pair_ pair force pair_hybrid
+ style PAIR_CLASS pair_ pair force
style READER_CLASS reader_ reader read_dump
style REGION_CLASS region_ region domain
diff --git a/src/force.cpp b/src/force.cpp
index 096f4ef753..eceed4297a 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -73,6 +73,17 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
strcpy(improper_style,str);
kspace_style = new char[n];
strcpy(kspace_style,str);
+
+ // fill pair map with fixes listed in style_pair.h
+
+ pair_map = new std::map<std::string,PairCreator>();
+
+#define PAIR_CLASS
+#define PairStyle(key,Class) \
+ (*pair_map)[#key] = &pair_creator<Class>;
+#include "style_pair.h"
+#undef PairStyle
+#undef PAIR_CLASS
}
/* ---------------------------------------------------------------------- */
@@ -134,7 +145,8 @@ void Force::create_pair(const char *style, const char *suffix)
}
/* ----------------------------------------------------------------------
- generate a pair class, first with suffix appended
+ generate a pair class
+ try first with suffix appended
------------------------------------------------------------------------- */
Pair *Force::new_pair(const char *style, const char *suffix, int &sflag)
@@ -144,31 +156,34 @@ Pair *Force::new_pair(const char *style, const char *suffix, int &sflag)
char estyle[256];
sprintf(estyle,"%s/%s",style,suffix);
- if (0) return NULL;
-
-#define PAIR_CLASS
-#define PairStyle(key,Class) \
- else if (strcmp(estyle,#key) == 0) return new Class(lmp);
-#include "style_pair.h"
-#undef PairStyle
-#undef PAIR_CLASS
-
+ if (pair_map->find(estyle) != pair_map->end()) {
+ PairCreator pair_creator = (*pair_map)[estyle];
+ return pair_creator(lmp);
+ }
}
sflag = 0;
if (strcmp(style,"none") == 0) return NULL;
+ if (pair_map->find(style) != pair_map->end()) {
+ PairCreator pair_creator = (*pair_map)[style];
+ return pair_creator(lmp);
+ }
-#define PAIR_CLASS
-#define PairStyle(key,Class) \
- else if (strcmp(style,#key) == 0) return new Class(lmp);
-#include "style_pair.h"
-#undef PAIR_CLASS
-
- else error->all(FLERR,"Invalid pair style");
+ error->all(FLERR,"Invalid pair style");
return NULL;
}
+/* ----------------------------------------------------------------------
+ one instance per pair style in style_pair.h
+------------------------------------------------------------------------- */
+
+template <typename T>
+Pair *Force::pair_creator(LAMMPS *lmp)
+{
+ return new T(lmp);
+}
+
/* ----------------------------------------------------------------------
return ptr to Pair class if matches word or matches hybrid sub-style
if exact, then style name must be exact match to word
diff --git a/src/force.h b/src/force.h
index 1c9b352567..b7ba7f63c2 100644
--- a/src/force.h
+++ b/src/force.h
@@ -15,6 +15,8 @@
#define LMP_FORCE_H
#include "pointers.h"
+#include <map>
+#include <string>
namespace LAMMPS_NS {
@@ -45,6 +47,9 @@ class Force : protected Pointers {
class Pair *pair;
char *pair_style;
+ typedef Pair *(*PairCreator)(LAMMPS *);
+ std::map<std::string,PairCreator> *pair_map;
+
class Bond *bond;
char *bond_style;
@@ -98,6 +103,9 @@ class Force : protected Pointers {
double numeric(const char *, int, char *);
int inumeric(const char *, int, char *);
bigint memory_usage();
+
+ private:
+ template <typename T> static Pair *pair_creator(LAMMPS *);
};
}
diff --git a/src/input.cpp b/src/input.cpp
index 578fe17888..67e72db959 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -82,6 +82,17 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
variable = new Variable(lmp);
+ // fill map with commands listed in style_command.h
+
+ command_map = new std::map<std::string,CommandCreator>();
+
+#define COMMAND_CLASS
+#define CommandStyle(key,Class) \
+ (*command_map)[#key] = &command_creator<Class>;
+#include "style_command.h"
+#undef CommandStyle
+#undef COMMAND_CLASS
+
// process command-line args
// check for args "-var" and "-echo"
// caller has already checked that sufficient arguments exist
@@ -101,7 +112,7 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
echo();
arg = tmp;
iarg += 2;
- } else iarg++;
+ } else iarg++;
}
}
@@ -129,13 +140,13 @@ Input::~Input()
void Input::file()
{
int m,n;
-
+
while (1) {
-
+
// read a line from input script
// n = length of line including str terminator, 0 if end of file
// if line ends in continuation char '&', concatenate next line
-
+
if (me == 0) {
m = 0;
while (1) {
@@ -147,7 +158,7 @@ void Input::file()
}
m = strlen(line);
if (line[m-1] != '\n') continue;
-
+
m--;
while (m >= 0 && isspace(line[m])) m--;
if (m < 0 || line[m] != '&') {
@@ -157,13 +168,13 @@ void Input::file()
}
}
}
-
+
// bcast the line
// if n = 0, end-of-file
// error if label_active is set, since label wasn't encountered
// if original input file, code is done
// else go back to previous input file
-
+
MPI_Bcast(&n,1,MPI_INT,0,world);
if (n == 0) {
if (label_active) error->all(FLERR,"Label wasn't found in input script");
@@ -176,29 +187,29 @@ void Input::file()
if (me == 0) infile = infiles[nfile-1];
continue;
}
-
+
if (n > maxline) reallocate(line,maxline,n);
MPI_Bcast(line,n,MPI_CHAR,0,world);
-
+
// echo the command unless scanning for label
-
+
if (me == 0 && label_active == 0) {
if (echo_screen && screen) fprintf(screen,"%s\n",line);
if (echo_log && logfile) fprintf(logfile,"%s\n",line);
}
-
+
// parse the line
// if no command, skip to next line in input script
-
+
parse();
if (command == NULL) continue;
-
+
// if scanning for label, skip command unless it's a label command
-
+
if (label_active && strcmp(command,"label") != 0) continue;
-
+
// execute the command
-
+
if (execute_command()) {
char *str = new char[maxline+32];
sprintf(str,"Unknown command: %s",line);
@@ -210,18 +221,18 @@ void Input::file()
/* ----------------------------------------------------------------------
process all input from filename
called from library interface
-------------------------------------------------------------------------- */
+ ------------------------------------------------------------------------- */
void Input::file(const char *filename)
{
// error if another nested file still open, should not be possible
// open new filename and set infile, infiles[0], nfile
// call to file() will close filename and decrement nfile
-
+
if (me == 0) {
if (nfile > 1)
error->one(FLERR,"Invalid use of library file() function");
-
+
infile = fopen(filename,"r");
if (infile == NULL) {
char str[128];
@@ -231,46 +242,46 @@ void Input::file(const char *filename)
infiles[0] = infile;
nfile = 1;
}
-
+
file();
}
/* ----------------------------------------------------------------------
copy command in single to line, parse and execute it
return command name to caller
-------------------------------------------------------------------------- */
+ ------------------------------------------------------------------------- */
char *Input::one(const char *single)
{
int n = strlen(single) + 1;
if (n > maxline) reallocate(line,maxline,n);
strcpy(line,single);
-
+
// echo the command unless scanning for label
-
+
if (me == 0 && label_active == 0) {
if (echo_screen && screen) fprintf(screen,"%s\n",line);
if (echo_log && logfile) fprintf(logfile,"%s\n",line);
}
-
+
// parse the line
// if no command, just return NULL
-
+
parse();
if (command == NULL) return NULL;
-
+
// if scanning for label, skip command unless it's a label command
-
+
if (label_active && strcmp(command,"label") != 0) return NULL;
-
+
// execute the command and return its name
-
+
if (execute_command()) {
char *str = new char[maxline+32];
sprintf(str,"Unknown command: %s",line);
error->all(FLERR,str);
}
-
+
return command;
}
@@ -282,19 +293,19 @@ char *Input::one(const char *single)
narg = # of args
arg[] = individual args
treat text between single/double quotes as one arg
-------------------------------------------------------------------------- */
+ ------------------------------------------------------------------------- */
void Input::parse()
{
// duplicate line into copy string to break into words
-
+
int n = strlen(line) + 1;
if (n > maxcopy) reallocate(copy,maxcopy,n);
strcpy(copy,line);
-
+
// strip any # comment by replacing it with 0
// do not strip # inside single/double quotes
-
+
char quote = '\0';
char *ptr = copy;
while (*ptr) {
@@ -306,22 +317,22 @@ void Input::parse()
else if (*ptr == '"' || *ptr == '\'') quote = *ptr;
ptr++;
}
-
+
// perform $ variable substitution (print changes)
// except if searching for a label since earlier variable may not be defined
-
+
if (!label_active) substitute(copy,work,maxcopy,maxwork,1);
-
+
// command = 1st arg in copy string
-
+
char *next;
command = nextword(copy,&next);
if (command == NULL) return;
-
+
// point arg[] at each subsequent arg in copy string
// nextword() inserts string terminators into copy string to delimit args
// nextword() treats text between single/double quotes as one arg
-
+
narg = 0;
ptr = next;
while (ptr) {
@@ -341,20 +352,20 @@ void Input::parse()
insert 0 at end of word
ignore leading whitespace
treat text between single/double quotes as one arg
- matching quote must be followed by whitespace char if not end of string
- strip quotes from returned word
+ matching quote must be followed by whitespace char if not end of string
+ strip quotes from returned word
return ptr to start of word
return next = ptr after word or NULL if word ended with 0
return NULL if no word in string
-------------------------------------------------------------------------- */
+ ------------------------------------------------------------------------- */
char *Input::nextword(char *str, char **next)
{
char *start,*stop;
-
+
start = &str[strspn(str," \t\n\v\f\r")];
if (*start == '\0') return NULL;
-
+
if (*start == '"' || *start == '\'') {
stop = strchr(&start[1],*start);
if (!stop) error->all(FLERR,"Unbalanced quotes in input line");
@@ -362,7 +373,7 @@ char *Input::nextword(char *str, char **next)
error->all(FLERR,"Input line quote not followed by whitespace");
start++;
} else stop = &start[strcspn(start," \t\n\v\f\r")];
-
+
if (*stop == '\0') *next = NULL;
else *next = stop+1;
*stop = '\0';
@@ -374,7 +385,7 @@ char *Input::nextword(char *str, char **next)
reallocate str/str2 to hold expanded version if necessary & reset max/max2
print updated string if flag is set and not searching for label
label_active will be 0 if called from external class
-------------------------------------------------------------------------- */
+ ------------------------------------------------------------------------- */
void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
{
@@ -385,61 +396,61 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
// if $ is followed by '{', trailing '}' becomes NULL
// else $x becomes x followed by NULL
// beyond = points to text following variable
-
+
int i,n,paren_count;
char immediate[256];
char *var,*value,*beyond;
char quote = '\0';
char *ptr = str;
-
+
n = strlen(str) + 1;
if (n > max2) reallocate(str2,max2,n);
*str2 = '\0';
char *ptr2 = str2;
-
+
while (*ptr) {
// variable substitution
-
+
if (*ptr == '$' && !quote) {
-
+
// value = ptr to expanded variable
// variable name between curly braces, e.g. ${a}
-
+
if (*(ptr+1) == '{') {
var = ptr+2;
i = 0;
-
+
while (var[i] != '\0' && var[i] != '}') i++;
-
+
if (var[i] == '\0') error->one(FLERR,"Invalid variable name");
var[i] = '\0';
beyond = ptr + strlen(var) + 3;
value = variable->retrieve(var);
-
- // immediate variable between parenthesis, e.g. $(1/2)
-
+
+ // immediate variable between parenthesis, e.g. $(1/2)
+
} else if (*(ptr+1) == '(') {
var = ptr+2;
paren_count = 0;
i = 0;
-
+
while (var[i] != '\0' && !(var[i] == ')' && paren_count == 0)) {
switch (var[i]) {
- case '(': paren_count++; break;
- case ')': paren_count--; break;
- default: ;
+ case '(': paren_count++; break;
+ case ')': paren_count--; break;
+ default: ;
}
i++;
}
-
+
if (var[i] == '\0') error->one(FLERR,"Invalid immediate variable");
var[i] = '\0';
beyond = ptr + strlen(var) + 3;
sprintf(immediate,"%.20g",variable->compute_equal(var));
value = immediate;
-
- // single character variable name, e.g. $a
-
+
+ // single character variable name, e.g. $a
+
} else {
var = ptr;
var[0] = var[1];
@@ -447,40 +458,40 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
beyond = ptr + 2;
value = variable->retrieve(var);
}
-
+
if (value == NULL) error->one(FLERR,"Substitution for illegal variable");
-
+
// check if storage in str2 needs to be expanded
// re-initialize ptr and ptr2 to the point beyond the variable.
-
+
n = strlen(str2) + strlen(value) + strlen(beyond) + 1;
if (n > max2) reallocate(str2,max2,n);
strcat(str2,value);
ptr2 = str2 + strlen(str2);
ptr = beyond;
-
+
// output substitution progress if requested
-
+
if (flag && me == 0 && label_active == 0) {
if (echo_screen && screen) fprintf(screen,"%s%s\n",str2,beyond);
if (echo_log && logfile) fprintf(logfile,"%s%s\n",str2,beyond);
}
-
+
continue;
}
-
+
if (*ptr == quote) quote = '\0';
else if (*ptr == '"' || *ptr == '\'') quote = *ptr;
-
+
// copy current character into str2
-
+
*ptr2++ = *ptr++;
*ptr2 = '\0';
}
-
+
// set length of input str to length of work str2
// copy work string back to input str
-
+
if (max2 > max) reallocate(str,max,max2);
strcpy(str,str2);
}
@@ -489,26 +500,26 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
rellocate a string
if n > 0: set max >= n in increments of DELTALINE
if n = 0: just increment max by DELTALINE
-------------------------------------------------------------------------- */
+ ------------------------------------------------------------------------- */
void Input::reallocate(char *&str, int &max, int n)
{
if (n) {
while (n > max) max += DELTALINE;
} else max += DELTALINE;
-
+
str = (char *) memory->srealloc(str,max*sizeof(char),"input:str");
}
/* ----------------------------------------------------------------------
process a single parsed command
return 0 if successful, -1 if did not recognize command
-------------------------------------------------------------------------- */
+ ------------------------------------------------------------------------- */
int Input::execute_command()
{
int flag = 1;
-
+
if (!strcmp(command,"clear")) clear();
else if (!strcmp(command,"echo")) echo();
else if (!strcmp(command,"if")) ifthenelse();
@@ -522,7 +533,7 @@ int Input::execute_command()
else if (!strcmp(command,"quit")) quit();
else if (!strcmp(command,"shell")) shell();
else if (!strcmp(command,"variable")) variable_command();
-
+
else if (!strcmp(command,"angle_coeff")) angle_coeff();
else if (!strcmp(command,"angle_style")) angle_style();
else if (!strcmp(command,"atom_modify")) atom_modify();
@@ -574,32 +585,37 @@ int Input::execute_command()
else if (!strcmp(command,"undump")) undump();
else if (!strcmp(command,"unfix")) unfix();
else if (!strcmp(command,"units")) units();
-
+
else flag = 0;
-
+
// return if command was listed above
-
+
if (flag) return 0;
-
- // check if command is added via style.h
-
- if (0) return 0; // dummy line to enable else-if macro expansion
-
-#define COMMAND_CLASS
-#define CommandStyle(key,Class) \
- else if (strcmp(command,#key) == 0) { \
- Class key(lmp); \
- key.command(narg,arg); \
- return 0; \
+
+ // invoke commands added via style_command.h
+
+ if (command_map->find(command) != command_map->end()) {
+ CommandCreator command_creator = (*command_map)[command];
+ command_creator(lmp,narg,arg);
+ return 0;
}
-#include "style_command.h"
-#undef COMMAND_CLASS
-
+
// unrecognized command
-
+
return -1;
}
+/* ----------------------------------------------------------------------
+ one instance per command in style_command.h
+------------------------------------------------------------------------- */
+
+template <typename T>
+void Input::command_creator(LAMMPS *lmp, int narg, char **arg)
+{
+ T cmd(lmp);
+ cmd.command(narg,arg);
+}
+
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
diff --git a/src/input.h b/src/input.h
index b00d5c44ca..d0d3620058 100644
--- a/src/input.h
+++ b/src/input.h
@@ -16,6 +16,8 @@
#include "stdio.h"
#include "pointers.h"
+#include <map>
+#include <string>
namespace LAMMPS_NS {
@@ -49,6 +51,11 @@ class Input : protected Pointers {
FILE **infiles; // list of open input files
+ typedef void (*CommandCreator)(LAMMPS *, int, char **);
+ std::map<std::string,CommandCreator> *command_map;
+
+ template <typename T> static void command_creator(LAMMPS *, int, char **);
+
void parse(); // parse an input text line
char *nextword(char *, char **); // find next word in string with quotes
void reallocate(char *&, int &, int); // reallocate a char string
diff --git a/src/modify.cpp b/src/modify.cpp
index 6a9482fb08..eb5815a7c9 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -72,6 +72,28 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
ncompute = maxcompute = 0;
compute = NULL;
+
+ // fill map with fixes listed in style_fix.h
+
+ fix_map = new std::map<std::string,FixCreator>();
+
+#define FIX_CLASS
+#define FixStyle(key,Class) \
+ (*fix_map)[#key] = &fix_creator<Class>;
+#include "style_fix.h"
+#undef FixStyle
+#undef FIX_CLASS
+
+ // fill map with computes listed in style_compute.h
+
+ compute_map = new std::map<std::string,ComputeCreator>();
+
+#define COMPUTE_CLASS
+#define ComputeStyle(key,Class) \
+ (*compute_map)[#key] = &compute_creator<Class>;
+#include "style_compute.h"
+#undef ComputeStyle
+#undef COMPUTE_CLASS
}
/* ---------------------------------------------------------------------- */
@@ -666,40 +688,27 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
}
}
- // create the Fix, first with suffix appended
+ // create the Fix
+ // try first with suffix appended
- int success = 0;
+ fix[ifix] = NULL;
if (suffix && lmp->suffix_enable) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],suffix);
- success = 1;
-
- if (0) return;
-
-#define FIX_CLASS
-#define FixStyle(key,Class) \
- else if (strcmp(estyle,#key) == 0) fix[ifix] = new Class(lmp,narg,arg);
-#include "style_fix.h"
-#undef FixStyle
-#undef FIX_CLASS
-
- else success = 0;
+ if (fix_map->find(estyle) != fix_map->end()) {
+ FixCreator fix_creator = (*fix_map)[estyle];
+ fix[ifix] = fix_creator(lmp,narg,arg);
+ }
}
- if (!success) {
- if (0) return;
-
-#define FIX_CLASS
-#define FixStyle(key,Class) \
- else if (strcmp(arg[2],#key) == 0) fix[ifix] = new Class(lmp,narg,arg);
-#include "style_fix.h"
-#undef FixStyle
-#undef FIX_CLASS
-
- else error->all(FLERR,"Invalid fix style");
+ if (fix[ifix] == NULL && fix_map->find(arg[2]) != fix_map->end()) {
+ FixCreator fix_creator = (*fix_map)[arg[2]];
+ fix[ifix] = fix_creator(lmp,narg,arg);
}
+ if (fix[ifix] == NULL) error->all(FLERR,"Invalid fix style");
+
// set fix mask values and increment nfix (if new)
fmask[ifix] = fix[ifix]->setmask();
@@ -738,6 +747,16 @@ void Modify::add_fix(int narg, char **arg, char *suffix)
}
}
+/* ----------------------------------------------------------------------
+ one instance per fix in style_fix.h
+------------------------------------------------------------------------- */
+
+template <typename T>
+Fix *Modify::fix_creator(LAMMPS *lmp, int narg, char **arg)
+{
+ return new T(lmp,narg,arg);
+}
+
/* ----------------------------------------------------------------------
modify a Fix's parameters
------------------------------------------------------------------------- */
@@ -811,43 +830,39 @@ void Modify::add_compute(int narg, char **arg, char *suffix)
memory->srealloc(compute,maxcompute*sizeof(Compute *),"modify:compute");
}
- // create the Compute, first with suffix appended
+ // create the Compute
+ // try first with suffix appended
- int success = 0;
+ compute[ncompute] = NULL;
if (suffix && lmp->suffix_enable) {
char estyle[256];
sprintf(estyle,"%s/%s",arg[2],suffix);
- success = 1;
-
- if (0) return;
-
-#define COMPUTE_CLASS
-#define ComputeStyle(key,Class) \
- else if (strcmp(estyle,#key) == 0) \
- compute[ncompute] = new Class(lmp,narg,arg);
-#include "style_compute.h"
-#undef ComputeStyle
-#undef COMPUTE_CLASS
+ if (compute_map->find(estyle) != compute_map->end()) {
+ ComputeCreator compute_creator = (*compute_map)[estyle];
+ compute[ncompute] = compute_creator(lmp,narg,arg);
+ }
+ }
- else success = 0;
+ if (compute[ncompute] == NULL &&
+ compute_map->find(arg[2]) != compute_map->end()) {
+ ComputeCreator compute_creator = (*compute_map)[arg[2]];
+ compute[ncompute] = compute_creator(lmp,narg,arg);
}
- if (!success) {
- if (0) return;
+ if (compute[ncompute] == NULL) error->all(FLERR,"Invalid compute style");
-#define COMPUTE_CLASS
-#define ComputeStyle(key,Class) \
- else if (strcmp(arg[2],#key) == 0) \
- compute[ncompute] = new Class(lmp,narg,arg);
-#include "style_compute.h"
-#undef ComputeStyle
-#undef COMPUTE_CLASS
+ ncompute++;
+}
- else error->all(FLERR,"Invalid compute style");
- }
+/* ----------------------------------------------------------------------
+ one instance per compute in style_compute.h
+------------------------------------------------------------------------- */
- ncompute++;
+template <typename T>
+Compute *Modify::compute_creator(LAMMPS *lmp, int narg, char **arg)
+{
+ return new T(lmp,narg,arg);
}
/* ----------------------------------------------------------------------
diff --git a/src/modify.h b/src/modify.h
index c01d8e860a..987026df2d 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -16,6 +16,8 @@
#include "stdio.h"
#include "pointers.h"
+#include <map>
+#include <string>
namespace LAMMPS_NS {
@@ -135,6 +137,16 @@ class Modify : protected Pointers {
void list_init_end_of_step(int, int &, int *&);
void list_init_thermo_energy(int, int &, int *&);
void list_init_compute();
+
+ private:
+ typedef Compute *(*ComputeCreator)(LAMMPS *, int, char **);
+ std::map<std::string,ComputeCreator> *compute_map;
+
+ typedef Fix *(*FixCreator)(LAMMPS *, int, char **);
+ std::map<std::string,FixCreator> *fix_map;
+
+ template <typename T> static Compute *compute_creator(LAMMPS *, int, char **);
+ template <typename T> static Fix *fix_creator(LAMMPS *, int, char **);
};
}
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 3bba282843..ccf8cda9ba 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -16,7 +16,6 @@
#include "string.h"
#include "ctype.h"
#include "pair_hybrid.h"
-#include "style_pair.h"
#include "atom.h"
#include "force.h"
#include "pair.h"
@@ -211,10 +210,6 @@ void PairHybrid::settings(int narg, char **arg)
}
allocated = 0;
- // build list of all known pair styles
-
- build_styles();
-
// allocate list of sub-styles as big as possibly needed if no extra args
styles = new Pair*[narg];
@@ -223,7 +218,7 @@ void PairHybrid::settings(int narg, char **arg)
// allocate each sub-style
// call settings() with set of args that are not pair style names
- // use known_style() to determine which args these are
+ // use force->pair_map to determine which args these are
int iarg,jarg,dummy;
@@ -239,17 +234,12 @@ void PairHybrid::settings(int narg, char **arg)
keywords[nstyles] = new char[n];
strcpy(keywords[nstyles],arg[iarg]);
jarg = iarg + 1;
- while (jarg < narg && !known_style(arg[jarg])) jarg++;
+ while (jarg < narg && !force->pair_map->count(arg[jarg])) jarg++;
styles[nstyles]->settings(jarg-iarg-1,&arg[iarg+1]);
iarg = jarg;
nstyles++;
}
- // free allstyles created by build_styles()
-
- for (int i = 0; i < nallstyles; i++) delete [] allstyles[i];
- delete [] allstyles;
-
// multiple[i] = 1 to M if sub-style used multiple times, else 0
for (int i = 0; i < nstyles; i++) {
@@ -762,45 +752,6 @@ int PairHybrid::check_ijtype(int itype, int jtype, char *substyle)
return 0;
}
-/* ----------------------------------------------------------------------
- allstyles = list of all pair styles in this LAMMPS executable
-------------------------------------------------------------------------- */
-
-void PairHybrid::build_styles()
-{
- nallstyles = 0;
-#define PAIR_CLASS
-#define PairStyle(key,Class) nallstyles++;
-#include "style_pair.h"
-#undef PairStyle
-#undef PAIR_CLASS
-
- allstyles = new char*[nallstyles];
-
- int n;
- nallstyles = 0;
-#define PAIR_CLASS
-#define PairStyle(key,Class) \
- n = strlen(#key) + 1; \
- allstyles[nallstyles] = new char[n]; \
- strcpy(allstyles[nallstyles],#key); \
- nallstyles++;
-#include "style_pair.h"
-#undef PairStyle
-#undef PAIR_CLASS
-}
-
-/* ----------------------------------------------------------------------
- allstyles = list of all known pair styles
-------------------------------------------------------------------------- */
-
-int PairHybrid::known_style(char *str)
-{
- for (int i = 0; i < nallstyles; i++)
- if (strcmp(str,allstyles[i]) == 0) return 1;
- return 0;
-}
-
/* ----------------------------------------------------------------------
memory usage of each sub-style
------------------------------------------------------------------------- */
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 4f3e61c4a6..f273634ab3 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -59,14 +59,9 @@ class PairHybrid : public Pair {
int **nmap; // # of sub-styles itype,jtype points to
int ***map; // list of sub-styles itype,jtype points to
- char **allstyles;
- int nallstyles;
-
void allocate();
void flags();
virtual void modify_requests();
- void build_styles();
- int known_style(char *);
};
}
--
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