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restore original fix shake code

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This commit is contained in:
Axel Kohlmeyer
2024-07-25 09:02:47 -04:00
parent 1c42a06f1b
commit a278a6f951
1 changed files with 35 additions and 26 deletions
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61
src/RIGID/fix_shake.cpp
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@ -121,40 +121,49 @@ FixShake::FixShake(LAMMPS *lmp, int narg, char **arg) :
mass_list = new double[atom->ntypes]; mass_list = new double[atom->ntypes];
nmass = 0; nmass = 0;
char mode = '\0';
int next = 6; int next = 6;
while (next < narg) { while (next < narg) {
if ((strcmp(arg[next],"b") == 0) && (next+1 < narg)) { if (strcmp(arg[next],"b") == 0) mode = 'b';
int i = utils::expand_type_int(FLERR,arg[next+1],Atom::BOND,lmp); else if (strcmp(arg[next],"a") == 0) mode = 'a';
if (i < 1 || i > atom->nbondtypes) else if (strcmp(arg[next],"t") == 0) mode = 't';
error->all(FLERR,"Invalid bond type {} for {}", arg[next+1], mystyle); else if (strcmp(arg[next],"m") == 0) {
bond_flag[i] = 1; mode = 'm';
++next;
} else if ((strcmp(arg[next],"a") == 0) && (next+1 < narg)) {
int i = utils::expand_type_int(FLERR,arg[next+1],Atom::ANGLE,lmp);
if (i < 1 || i > atom->nangletypes)
error->all(FLERR,"Invalid angle type {} for {}", arg[next+1], mystyle);
angle_flag[i] = 1;
++next;
} else if ((strcmp(arg[next],"t") == 0) && (next+1 < narg)) {
int i = utils::expand_type_int(FLERR,arg[next+1],Atom::ATOM,lmp);
if (i < 1 || i > atom->ntypes)
error->all(FLERR,"Invalid atom type {} for {}", arg[next+1], mystyle);
type_flag[i] = 1;
++next;
} else if ((strcmp(arg[next],"m") == 0) && (next+1 < narg)) {
atom->check_mass(FLERR); atom->check_mass(FLERR);
double massone = utils::numeric(FLERR,arg[next+1],false,lmp);
// break if keyword that is not b,a,t,m
} else if (isalpha(arg[next][0])) break;
// read numeric args of b,a,t,m
else if (mode == 'b') {
int i = utils::inumeric(FLERR,arg[next],false,lmp);
if (i < 1 || i > atom->nbondtypes)
error->all(FLERR,"Invalid bond type index for {}", mystyle);
bond_flag[i] = 1;
} else if (mode == 'a') {
int i = utils::inumeric(FLERR,arg[next],false,lmp);
if (i < 1 || i > atom->nangletypes)
error->all(FLERR,"Invalid angle type index for {}", mystyle);
angle_flag[i] = 1;
} else if (mode == 't') {
int i = utils::inumeric(FLERR,arg[next],false,lmp);
if (i < 1 || i > atom->ntypes)
error->all(FLERR,"Invalid atom type index for {}", mystyle);
type_flag[i] = 1;
} else if (mode == 'm') {
double massone = utils::numeric(FLERR,arg[next],false,lmp);
if (massone == 0.0) error->all(FLERR,"Invalid atom mass for {}", mystyle); if (massone == 0.0) error->all(FLERR,"Invalid atom mass for {}", mystyle);
if (nmass == atom->ntypes) if (nmass == atom->ntypes)
error->all(FLERR,"Too many masses for {}", mystyle); error->all(FLERR,"Too many masses for {}", mystyle);
mass_list[nmass++] = massone; mass_list[nmass++] = massone;
++next;
// exit loop if keyword is not b, a, t, or m } else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
next++;
} else if (isalpha(arg[next][0])) break;
else error->all(FLERR,"Unknown {} command option: {}", mystyle, arg[next]);
++next;
} }
// parse optional args // parse optional args