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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2916 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
pscrozi 2009-06-30 15:38:31 +00:00
parent fc5ef00c65
commit 42f18bf06b
2 changed files with 10 additions and 1 deletions
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9
src/fix_heat.cpp
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@ -76,7 +76,7 @@ void FixHeat::end_of_step()
double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2]; double vcmsq = vcm[0]*vcm[0] + vcm[1]*vcm[1] + vcm[2]*vcm[2];
double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); double escale = (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal);
if (escale < 0.0) error->all("Fix heat kinetic energy went negative"); if (escale < 0.0) error->all("Fix heat kinetic energy went negative");
double r = sqrt(escale); r = sqrt(escale);
vsub[0] = (r-1.0) * vcm[0]; vsub[0] = (r-1.0) * vcm[0];
vsub[1] = (r-1.0) * vcm[1]; vsub[1] = (r-1.0) * vcm[1];
@ -89,3 +89,10 @@ void FixHeat::end_of_step()
v[i][2] = r*v[i][2] - vsub[2]; v[i][2] = r*v[i][2] - vsub[2];
} }
} }
/* ---------------------------------------------------------------------- */
double FixHeat::compute_scalar()
{
return r;
}

2
src/fix_heat.h
View File

@ -24,10 +24,12 @@ class FixHeat : public Fix {
int setmask(); int setmask();
void init(); void init();
void end_of_step(); void end_of_step();
double compute_scalar();
private: private:
double heat; double heat;
double masstotal; double masstotal;
double r;
}; };
} }