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add argument checking and handle timerstep counters with 64-bit integers properly

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This commit is contained in:
Axel Kohlmeyer
2015-10-13 12:16:27 -04:00
parent d7fc1a3ff8
commit 8cdb890b10
5 changed files with 41 additions and 31 deletions
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23
src/USER-MISC/fix_ti_spring.cpp
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@ -73,16 +73,16 @@ FixTISpring::FixTISpring(LAMMPS *lmp, int narg, char **arg) :
}
// Time variables.
t_switch = atoi(arg[4]); // Switching time.
t_equil = atoi(arg[5]); // Equilibration time.
t_switch = force->bnumeric(FLERR,arg[4]); // Number of steps for switching.
t_equil = force->bnumeric(FLERR,arg[5]); // Number of steps for equilibration.
t0 = update->ntimestep; // Initial time.
if (t_switch <= 0.0) error->all(FLERR,"Illegal fix ti/spring command");
if (t_equil <= 0.0) error->all(FLERR,"Illegal fix ti/spring command");
if (t_switch <= 0) error->all(FLERR,"Illegal fix ti/spring command");
if (t_equil <= 0) error->all(FLERR,"Illegal fix ti/spring command");
// Coupling parameter initialization.
sf = 1;
if (narg > 6) {
if (strcmp(arg[6], "function") == 0) sf = atoi(arg[7]);
if (strcmp(arg[6], "function") == 0) sf = force->inumeric(FLERR,arg[7]);
else error->all(FLERR,"Illegal fix ti/spring switching function");
if ((sf!=1) && (sf!=2))
error->all(FLERR,"Illegal fix ti/spring switching function");
@ -151,7 +151,7 @@ void FixTISpring::min_setup(int vflag)
void FixTISpring::post_force(int vflag)
{
// If on the first equilibration do not calculate forces.
int t = update->ntimestep - t0;
bigint t = update->ntimestep - t0;
if(t < t_equil) return;
double **x = atom->x;
@ -199,16 +199,17 @@ void FixTISpring::min_post_force(int vflag)
void FixTISpring::initial_integrate(int vflag)
{
// Update the coupling parameter value.
double t = update->ntimestep - (t0+t_equil);
const bigint t = update->ntimestep - (t0+t_equil);
const double r_switch = 1.0/t_switch;
if( (t >= 0) && (t <= t_switch) ) {
lambda = switch_func(t/t_switch);
dlambda = dswitch_func(t/t_switch);
lambda = switch_func(t*r_switch);
dlambda = dswitch_func(t*r_switch);
}
if( (t >= t_equil+t_switch) && (t <= (t_equil+2*t_switch)) ) {
lambda = switch_func(1.0 - (t - t_switch - t_equil)/t_switch );
dlambda = - dswitch_func(1.0 - (t - t_switch - t_equil)/t_switch );
lambda = switch_func(1.0 - (t - t_switch - t_equil)*r_switch);
dlambda = - dswitch_func(1.0 - (t - t_switch - t_equil)*r_switch);
}
}