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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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52
src/MISC/fix_gld.cpp
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@ -12,13 +12,13 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Stephen Bond (SNL) and
Andrew Baczewski (Michigan State/SNL)
Contributing authors: Stephen Bond (SNL) and
Andrew Baczewski (Michigan State/SNL)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdio.h"
#include "string.h"
#include <math.h>
#include <stdio.h>
#include <string.h>
#include "fix_gld.h"
#include "math_extra.h"
#include "atom.h"
@ -129,8 +129,8 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"zero") == 0) {
if (iarg+2 > narg) {
error->all(FLERR, "Illegal fix gld command");
if (iarg+2 > narg) {
error->all(FLERR, "Illegal fix gld command");
}
if (strcmp(arg[iarg+1],"no") == 0) {
} else if (strcmp(arg[iarg+1],"yes") == 0) {
@ -139,11 +139,11 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Illegal fix gld command");
}
iarg += 2;
}
}
else if (strcmp(arg[iarg],"frozen") == 0) {
if (iarg+2 > narg) {
error->all(FLERR, "Illegal fix gld command");
}
}
if (strcmp(arg[iarg+1],"no") == 0) {
} else if (strcmp(arg[iarg+1],"yes") == 0) {
freezeflag = 1;
@ -157,7 +157,7 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
}
}
}
} else {
} else {
error->all(FLERR, "Illegal fix gld command");
}
iarg += 2;
@ -233,7 +233,7 @@ void FixGLD::initial_integrate(int vflag)
double *rmass = atom->rmass;
double *mass = atom->mass;
int *type = atom->type;
int *mask = atom->mask;
int *mask = atom->mask;
int nlocal = atom->nlocal;
if (igroup == atom->firstgroup) nlocal = atom->nfirst;
@ -271,19 +271,19 @@ void FixGLD::initial_integrate(int vflag)
double rmult = sqrt(2.0*kT*ck/dtv)*(1.-theta)/ftm2v;
// random force
#ifdef GLD_GAUSSIAN_DISTRO
#ifdef GLD_GAUSSIAN_DISTRO
fran[0] = rmult*random->gaussian();
fran[1] = rmult*random->gaussian();
fran[2] = rmult*random->gaussian();
#endif
#ifdef GLD_UNIFORM_DISTRO
fran[1] = rmult*random->gaussian();
fran[2] = rmult*random->gaussian();
#endif
#ifdef GLD_UNIFORM_DISTRO
rmult *= sqrt(12.0); // correct variance of uniform distribution
fran[0] = rmult*(random->uniform() - 0.5);
fran[1] = rmult*(random->uniform() - 0.5);
fran[2] = rmult*(random->uniform() - 0.5);
#endif
// sum of random forces
fsum[0] += fran[0];
fsum[1] += fran[1];
@ -358,7 +358,7 @@ void FixGLD::initial_integrate(int vflag)
s_gld[i][k] += fran[0];
s_gld[i][k+1] += fran[1];
s_gld[i][k+2] += fran[2];
icoeff += 1;
}
@ -465,7 +465,7 @@ void FixGLD::final_integrate_respa(int ilevel, int iloop)
/* ----------------------------------------------------------------------
Called when a change to the target temperature is requested mid-run
------------------------------------------------------------------------- */
------------------------------------------------------------------------- */
void FixGLD::reset_target(double t_new)
{
@ -486,10 +486,10 @@ void FixGLD::reset_dt()
/* ----------------------------------------------------------------------
memory usage of local atom-based arrays
------------------------------------------------------------------------- */
double FixGLD::memory_usage()
{
double bytes = atom->nmax*3*prony_terms*sizeof(double);
double bytes = atom->nmax*3*prony_terms*sizeof(double);
return bytes;
}
@ -542,8 +542,8 @@ int FixGLD::unpack_exchange(int nlocal, double *buf)
/* ----------------------------------------------------------------------
Pack extended variables assoc. w/ atom i into buffer for
writing to a restart file
Pack extended variables assoc. w/ atom i into buffer for
writing to a restart file
------------------------------------------------------------------------- */
int FixGLD::pack_restart(int i, double *buf)
@ -582,7 +582,7 @@ void FixGLD::unpack_restart(int nlocal, int nth)
}
/* ----------------------------------------------------------------------
Returns the number of items in atomic restart data associated with
Returns the number of items in atomic restart data associated with
local atom nlocal. Used in determining the total extra data stored by
fixes on a given processor.
------------------------------------------------------------------------- */
@ -603,7 +603,7 @@ int FixGLD::maxsize_restart()
}
/* ----------------------------------------------------------------------
Initializes the extended variables to equilibrium distribution
Initializes the extended variables to equilibrium distribution
at t_start.
------------------------------------------------------------------------- */