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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
nsfactor.cpp
diff --git
a/src/gromacs/gmxana/nsfactor.cpp
b/src/gromacs/gmxana/nsfactor.cpp
index 18b682fc4aade39d753bb2b91efdb55755f83a70..ceb7e2841845e20f90e9d99f9cbfc71398eeced0 100644
(file)
--- a/
src/gromacs/gmxana/nsfactor.cpp
+++ b/
src/gromacs/gmxana/nsfactor.cpp
@@
-379,7
+379,7
@@
gmx_static_structurefactor_t *convert_histogram_to_intensity_curve (gmx_radial_d
{
for (j = 0; j < pr->grn; j++)
{
{
for (j = 0; j < pr->grn; j++)
{
- sq->s[i] += (pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
+ sq->s[i] += (pr->gr[j]/pr->r[j])*s
td::s
in(sq->q[i]*pr->r[j]);
}
sq->s[i] /= sq->q[i];
}
}
sq->s[i] /= sq->q[i];
}
@@
-390,7
+390,7
@@
gmx_static_structurefactor_t *convert_histogram_to_intensity_curve (gmx_radial_d
{
for (j = 0; j < pr->grn; j++)
{
{
for (j = 0; j < pr->grn; j++)
{
- sq->s[i] += (pr->gr[j]/pr->r[j])*sin(sq->q[i]*pr->r[j]);
+ sq->s[i] += (pr->gr[j]/pr->r[j])*s
td::s
in(sq->q[i]*pr->r[j]);
}
sq->s[i] /= sq->q[i];
}
}
sq->s[i] /= sq->q[i];
}