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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxlib
/
chargegroup.cpp
diff --git
a/src/gromacs/gmxlib/chargegroup.cpp
b/src/gromacs/gmxlib/chargegroup.cpp
index aaf9d131671e377f77f2e60b86837b8e3fe5a533..b98383c4a88052e5e9650198923add5de0108012 100644
(file)
--- a/
src/gromacs/gmxlib/chargegroup.cpp
+++ b/
src/gromacs/gmxlib/chargegroup.cpp
@@
-38,7
+38,7
@@
#include "gromacs/legacyheaders/chargegroup.h"
#include "gromacs/legacyheaders/chargegroup.h"
-#include <
math.
h>
+#include <
cmat
h>
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/math/vec.h"
#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/math/vec.h"
@@
-139,10
+139,10
@@
void calc_chargegroup_radii(const gmx_mtop_t *mtop, rvec *x,
sfree(bLJ);
sfree(bLJ);
- *rvdw1 = sqrt(r2v1);
- *rvdw2 = sqrt(r2v2);
- *rcoul1 = sqrt(r2c1);
- *rcoul2 = sqrt(r2c2);
+ *rvdw1 = s
td::s
qrt(r2v1);
+ *rvdw2 = s
td::s
qrt(r2v2);
+ *rcoul1 = s
td::s
qrt(r2c1);
+ *rcoul2 = s
td::s
qrt(r2c2);
}
void calc_cgcm(FILE gmx_unused *fplog, int cg0, int cg1, t_block *cgs,
}
void calc_cgcm(FILE gmx_unused *fplog, int cg0, int cg1, t_block *cgs,