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Merge branch 'master' into pygromacs
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_dyndom.cpp
diff --git
a/src/gromacs/gmxana/gmx_dyndom.c
b/src/gromacs/gmxana/gmx_dyndom.cpp
similarity index 98%
rename from
src/gromacs/gmxana/gmx_dyndom.c
rename to
src/gromacs/gmxana/gmx_dyndom.cpp
index f85ff7636c0a09fa5c6652c9a0aa521408ff84f4..91f1c96e34317bf172513e65d5dfc9b8dc0b7f73 100644
(file)
--- a/
src/gromacs/gmxana/gmx_dyndom.c
+++ b/
src/gromacs/gmxana/gmx_dyndom.cpp
@@
-36,6
+36,8
@@
*/
#include "gmxpre.h"
*/
#include "gmxpre.h"
+#include <cmath>
+
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/commandline/pargs.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/trxio.h"
@@
-58,7
+60,7
@@
static void rot_conf(t_atoms *atoms, rvec x[], rvec v[], real trans, real angle,
mat4 Rx, Ry, Rz, Rinvy, Rinvz, Mtot;
mat4 temp1, temp2, temp3;
vec4 xv;
mat4 Rx, Ry, Rz, Rinvy, Rinvz, Mtot;
mat4 temp1, temp2, temp3;
vec4 xv;
- int i,
j,
ai;
+ int i, ai;
rvec_sub(tail, head, arrow);
arrow_len = norm(arrow);
rvec_sub(tail, head, arrow);
arrow_len = norm(arrow);
@@
-101,8
+103,8
@@
static void rot_conf(t_atoms *atoms, rvec x[], rvec v[], real trans, real angle,
}
/* Compute theta and phi that describe the arrow */
}
/* Compute theta and phi that describe the arrow */
- theta = acos(arrow[ZZ]/arrow_len);
- phi = atan2(arrow[YY]/arrow_len, arrow[XX]/arrow_len);
+ theta =
std::
acos(arrow[ZZ]/arrow_len);
+ phi =
std::
atan2(arrow[YY]/arrow_len, arrow[XX]/arrow_len);
if (debug)
{
fprintf(debug, "Phi = %.1f, Theta = %.1f\n", RAD2DEG*phi, RAD2DEG*theta);
if (debug)
{
fprintf(debug, "Phi = %.1f, Theta = %.1f\n", RAD2DEG*phi, RAD2DEG*theta);