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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5090 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-22 14:31:20 +00:00
parent 594fab5262
commit d6f114046d
2 changed files with 28 additions and 1 deletions
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28
src/pair.cpp
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@ -175,6 +175,32 @@ void Pair::init()
}
}
/* ----------------------------------------------------------------------
reset all type-based params by invoking init_one() for each I,J
called by fix adapt after it changes one or more params
------------------------------------------------------------------------- */
void Pair::reinit()
{
int i,j;
double tmp;
etail = ptail = 0.0;
for (i = 1; i <= atom->ntypes; i++)
for (j = i; j <= atom->ntypes; j++) {
tmp = init_one(i,j);
if (tail_flag) {
etail += etail_ij;
ptail += ptail_ij;
if (i != j) {
etail += etail_ij;
ptail += ptail_ij;
}
}
}
}
/* ----------------------------------------------------------------------
init specific to a pair style
specific pair style can override this function
@ -211,7 +237,7 @@ double Pair::mix_energy(double eps1, double eps2, double sig1, double sig2)
value = sqrt(eps1*eps2);
else if (mix_flag == SIXTHPOWER)
value = 2.0 * sqrt(eps1*eps2) *
pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) * pow(sig2,6.0));
pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) + pow(sig2,6.0));
return value;
}

1
src/pair.h
View File

@ -60,6 +60,7 @@ class Pair : protected Pointers {
// top-level Pair methods
void init();
void reinit();
double mix_energy(double, double, double, double);
double mix_distance(double, double);
void write_file(int, char **);