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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9530 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-19 15:01:59 +00:00
parent adac9a6548
commit 6ce35d3003
3 changed files with 6 additions and 7 deletions
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1
src/fix_shake.h
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@ -84,7 +84,6 @@ class FixShake : public Fix {
double **xshake; // unconstrained atom coords double **xshake; // unconstrained atom coords
int *nshake; // count int *nshake; // count
int vflag; // virial flag
double dtv,dtfsq; // timesteps for trial move double dtv,dtfsq; // timesteps for trial move
double dtf_inner,dtf_innerhalf; // timesteps for rRESPA trial move double dtf_inner,dtf_innerhalf; // timesteps for rRESPA trial move

10
src/fix_wall.cpp
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@ -182,13 +182,13 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
} }
// set xflag if any wall positions are variable // set xflag if any wall positions are variable
// set vflag if any wall positions or parameters are variable // set varflag if any wall positions or parameters are variable
// set wstyle to VARIABLE if either epsilon or sigma is a variable // set wstyle to VARIABLE if either epsilon or sigma is a variable
vflag = xflag = 0; varflag = xflag = 0;
for (int m = 0; m < nwall; m++) { for (int m = 0; m < nwall; m++) {
if (xstyle[m] == VARIABLE) xflag = 1; if (xstyle[m] == VARIABLE) xflag = 1;
if (xflag || estyle[m] == VARIABLE || sstyle[m] == VARIABLE) vflag = 1; if (xflag || estyle[m] == VARIABLE || sstyle[m] == VARIABLE) varflag = 1;
if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE) wstyle[m] = VARIABLE; if (estyle[m] == VARIABLE || sstyle[m] == VARIABLE) wstyle[m] = VARIABLE;
else wstyle[m] = CONSTANT; else wstyle[m] = CONSTANT;
} }
@ -303,7 +303,7 @@ void FixWall::post_force(int vflag)
// evaluate variables if necessary, wrap with clear/add // evaluate variables if necessary, wrap with clear/add
// for epsilon/sigma variables need to re-invoke precompute() // for epsilon/sigma variables need to re-invoke precompute()
if (vflag) modify->clearstep_compute(); if (varflag) modify->clearstep_compute();
double coord; double coord;
for (int m = 0; m < nwall; m++) { for (int m = 0; m < nwall; m++) {
@ -330,7 +330,7 @@ void FixWall::post_force(int vflag)
wall_particle(m,wallwhich[m],coord); wall_particle(m,wallwhich[m],coord);
} }
if (vflag) modify->addstep_compute(update->ntimestep + 1); if (varflag) modify->addstep_compute(update->ntimestep + 1);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

2
src/fix_wall.h
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@ -51,7 +51,7 @@ class FixWall : public Fix {
int estyle[6],sstyle[6],wstyle[6]; int estyle[6],sstyle[6],wstyle[6];
int eindex[6],sindex[6]; int eindex[6],sindex[6];
char *estr[6],*sstr[6]; char *estr[6],*sstr[6];
int vflag; // 1 if any wall position,epsilon,sigma is a var int varflag; // 1 if any wall position,epsilon,sigma is a var
int eflag; // per-wall flag for energy summation int eflag; // per-wall flag for energy summation
int nlevels_respa; int nlevels_respa;
double dt; double dt;