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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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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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20
src/fix_langevin.cpp
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@ -16,10 +16,10 @@
Aidan Thompson (SNL) GJF formulation
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include <mpi.h>
#include <math.h>
#include <string.h>
#include <stdlib.h>
#include "fix_langevin.h"
#include "math_extra.h"
#include "atom.h"
@ -300,7 +300,7 @@ void FixLangevin::post_force(int vflag)
double *rmass = atom->rmass;
// enumerate all 2^6 possibilities for template parameters
// this avoids testing them inside inner loop:
// this avoids testing them inside inner loop:
// TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO
#ifdef TEMPLATED_FIX_LANGEVIN
@ -431,7 +431,7 @@ void FixLangevin::post_force(int vflag)
if (zeroflag) post_force_templated<0,0,0,0,0,1>();
else post_force_templated<0,0,0,0,0,0>();
#else
post_force_untemplated(int(tstyle==ATOM), gjfflag, tallyflag,
post_force_untemplated(int(tstyle==ATOM), gjfflag, tallyflag,
int(tbiasflag==BIAS), int(rmass!=NULL), zeroflag);
#endif
}
@ -448,12 +448,12 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int iloop)
------------------------------------------------------------------------- */
#ifdef TEMPLATED_FIX_LANGEVIN
template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO >
void FixLangevin::post_force_templated()
#else
void FixLangevin::post_force_untemplated
(int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
(int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY,
int Tp_BIAS, int Tp_RMASS, int Tp_ZERO)
#endif
{
@ -681,7 +681,7 @@ void FixLangevin::omega_thermostat()
double tendivthree = 10.0/3.0;
double tran[3];
double inertiaone;
for (int i = 0; i < nlocal; i++) {
if ((mask[i] & groupbit) && (radius[i] > 0.0)) {
inertiaone = SINERTIA*radius[i]*radius[i]*rmass[i];
@ -880,7 +880,7 @@ double FixLangevin::memory_usage()
}
/* ----------------------------------------------------------------------
allocate atom-based array for franprev
allocate atom-based array for franprev
------------------------------------------------------------------------- */
void FixLangevin::grow_arrays(int nmax)