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Adding support for non-arithmetic mixing to charmm and updating docs and

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restart2data
This commit is contained in:
W. Michael Brown
2011-01-06 18:02:09 -05:00
parent 3f295e5eb5
commit 9d654ca91c
13 changed files with 95 additions and 44 deletions
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7
lib/gpu/crml_gpu.cpp
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@ -37,7 +37,7 @@ bool crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
double *host_special_coul, const double qqrd2e,
const double g_ewald, const double cut_lj_innersq,
const double denom_lj, double **epsilon,
double **sigma) {
double **sigma, const bool mix_arithmetic) {
CRMLMF.clear();
gpu_mode=CRMLMF.device->gpu_mode();
double gpu_split=CRMLMF.device->particle_split();
@ -64,7 +64,7 @@ bool crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
maxspecial, cell_size, gpu_split, screen,
host_cut_ljsq, host_cut_coulsq, host_special_coul,
qqrd2e, g_ewald, cut_lj_innersq, denom_lj,
epsilon,sigma);
epsilon,sigma,mix_arithmetic);
if (!init_ok)
return false;
}
@ -88,7 +88,8 @@ bool crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
maxspecial, cell_size, gpu_split,
screen, host_cut_ljsq, host_cut_coulsq,
host_special_coul, qqrd2e, g_ewald,
cut_lj_innersq, denom_lj, epsilon, sigma);
cut_lj_innersq, denom_lj, epsilon, sigma,
mix_arithmetic);
if (!init_ok)
return false;
}