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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8759 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2012-09-10 14:35:48 +00:00
parent f764b2bc10
commit 4cb1e63890
2 changed files with 126 additions and 22 deletions
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72
src/MOLECULE/dihedral_hybrid.cpp
View File

@ -13,6 +13,7 @@
#include "math.h"
#include "string.h"
#include "ctype.h"
#include "dihedral_hybrid.h"
#include "atom.h"
#include "neighbor.h"
@ -161,25 +162,76 @@ void DihedralHybrid::allocate()
void DihedralHybrid::settings(int narg, char **arg)
{
nstyles = narg;
int i,m,istyle;
if (narg < 1) error->all(FLERR,"Illegal dihedral_style command");
// delete old lists, since cannot just change settings
if (nstyles) {
for (int i = 0; i < nstyles; i++) delete styles[i];
delete [] styles;
for (int i = 0; i < nstyles; i++) delete [] keywords[i];
delete [] keywords;
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(map);
delete [] ndihedrallist;
delete [] maxdihedral;
for (int i = 0; i < nstyles; i++)
memory->destroy(dihedrallist[i]);
delete [] dihedrallist;
}
allocated = 0;
// count sub-styles by skipping numeric args
// one exception is 1st arg of style "table", which is non-numeric word
// need a better way to skip these exceptions
nstyles = 0;
i = 0;
while (i < narg) {
if (strcmp(arg[i],"table") == 0) i++;
i++;
while (i < narg && !isalpha(arg[i][0])) i++;
nstyles++;
}
// allocate list of sub-styles
styles = new Dihedral*[nstyles];
keywords = new char*[nstyles];
int dummy;
// allocate each sub-style and call its settings() with subset of args
// define subset of args for a sub-style by skipping numeric args
// one exception is 1st arg of style "table", which is non-numeric
// need a better way to skip these exceptions
for (int m = 0; m < nstyles; m++) {
for (int i = 0; i < m; i++)
if (strcmp(arg[m],arg[i]) == 0)
int dummy;
nstyles = 0;
i = 0;
while (i < narg) {
for (m = 0; m < nstyles; m++)
if (strcmp(arg[i],keywords[m]) == 0)
error->all(FLERR,"Dihedral style hybrid cannot use "
"same dihedral style twice");
if (strcmp(arg[m],"hybrid") == 0)
if (strcmp(arg[i],"hybrid") == 0)
error->all(FLERR,
"Dihedral style hybrid cannot have hybrid as an argument");
if (strcmp(arg[m],"none") == 0)
if (strcmp(arg[i],"none") == 0)
error->all(FLERR,"Dihedral style hybrid cannot have none as an argument");
styles[m] = force->new_dihedral(arg[m],lmp->suffix,dummy);
keywords[m] = new char[strlen(arg[m])+1];
strcpy(keywords[m],arg[m]);
styles[nstyles] = force->new_dihedral(arg[i],lmp->suffix,dummy);
keywords[nstyles] = new char[strlen(arg[i])+1];
strcpy(keywords[nstyles],arg[i]);
istyle = i;
if (strcmp(arg[i],"table") == 0) i++;
i++;
while (i < narg && !isalpha(arg[i][0])) i++;
styles[nstyles]->settings(i-istyle-1,&arg[istyle+1]);
nstyles++;
}
}

76
src/MOLECULE/improper_hybrid.cpp
View File

@ -13,6 +13,7 @@
#include "math.h"
#include "string.h"
#include "ctype.h"
#include "improper_hybrid.h"
#include "atom.h"
#include "neighbor.h"
@ -161,25 +162,76 @@ void ImproperHybrid::allocate()
void ImproperHybrid::settings(int narg, char **arg)
{
nstyles = narg;
int i,m,istyle;
if (narg < 1) error->all(FLERR,"Illegal improper_style command");
// delete old lists, since cannot just change settings
if (nstyles) {
for (int i = 0; i < nstyles; i++) delete styles[i];
delete [] styles;
for (int i = 0; i < nstyles; i++) delete [] keywords[i];
delete [] keywords;
}
if (allocated) {
memory->destroy(setflag);
memory->destroy(map);
delete [] nimproperlist;
delete [] maximproper;
for (int i = 0; i < nstyles; i++)
memory->destroy(improperlist[i]);
delete [] improperlist;
}
allocated = 0;
// count sub-styles by skipping numeric args
// one exception is 1st arg of style "table", which is non-numeric word
// need a better way to skip these exceptions
nstyles = 0;
i = 0;
while (i < narg) {
if (strcmp(arg[i],"table") == 0) i++;
i++;
while (i < narg && !isalpha(arg[i][0])) i++;
nstyles++;
}
// allocate list of sub-styles
styles = new Improper*[nstyles];
keywords = new char*[nstyles];
int dummy;
// allocate each sub-style and call its settings() with subset of args
// define subset of args for a sub-style by skipping numeric args
// one exception is 1st arg of style "table", which is non-numeric
// need a better way to skip these exceptions
for (int m = 0; m < nstyles; m++) {
for (int i = 0; i < m; i++)
if (strcmp(arg[m],arg[i]) == 0)
error->all(FLERR,
"Improper style hybrid cannot use same improper style twice");
if (strcmp(arg[m],"hybrid") == 0)
int dummy;
nstyles = 0;
i = 0;
while (i < narg) {
for (m = 0; m < nstyles; m++)
if (strcmp(arg[i],keywords[m]) == 0)
error->all(FLERR,"Improper style hybrid cannot use "
"same improper style twice");
if (strcmp(arg[i],"hybrid") == 0)
error->all(FLERR,
"Improper style hybrid cannot have hybrid as an argument");
if (strcmp(arg[m],"none") == 0)
if (strcmp(arg[i],"none") == 0)
error->all(FLERR,"Improper style hybrid cannot have none as an argument");
styles[m] = force->new_improper(arg[m],lmp->suffix,dummy);
keywords[m] = new char[strlen(arg[m])+1];
strcpy(keywords[m],arg[m]);
styles[nstyles] = force->new_improper(arg[i],lmp->suffix,dummy);
keywords[nstyles] = new char[strlen(arg[i])+1];
strcpy(keywords[nstyles],arg[i]);
istyle = i;
if (strcmp(arg[i],"table") == 0) i++;
i++;
while (i < narg && !isalpha(arg[i][0])) i++;
styles[nstyles]->settings(i-istyle-1,&arg[istyle+1]);
nstyles++;
}
}