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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
princ.cpp
diff --git
a/src/gromacs/gmxana/princ.cpp
b/src/gromacs/gmxana/princ.cpp
index c8af2377b38eef69f0b2ae89ea561ba90003ade9..a5e9aef327d2758bce15c46f59dc1e1b7524ed30 100644
(file)
--- a/
src/gromacs/gmxana/princ.cpp
+++ b/
src/gromacs/gmxana/princ.cpp
@@
-163,7
+163,7
@@
void principal_comp(int n, atom_id index[], t_atom atom[], rvec x[],
/* Sort eigenvalues in ascending order */
#define SWAPPER(i) \
/* Sort eigenvalues in ascending order */
#define SWAPPER(i) \
- if (
fabs(dd[i+1]) < f
abs(dd[i])) { \
+ if (
std::abs(dd[i+1]) < std::
abs(dd[i])) { \
temp = dd[i]; \
for (j = 0; (j < NDIM); j++) { tvec[j] = ev[j][i]; } \
dd[i] = dd[i+1]; \
temp = dd[i]; \
for (j = 0; (j < NDIM); j++) { tvec[j] = ev[j][i]; } \
dd[i] = dd[i+1]; \
@@
-229,7
+229,7
@@
real calc_xcm(rvec x[], int gnx, atom_id *index, t_atom *atom, rvec xcm,
{
if (bQ)
{
{
if (bQ)
{
- m0 =
f
abs(atom[ii].q);
+ m0 =
std::
abs(atom[ii].q);
}
else
{
}
else
{