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angles are internally stored in radians. add conversion to and from it.

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This commit is contained in:
Axel Kohlmeyer
2016-04-21 22:18:53 -04:00
parent 823bb13c2b
commit 5745142ecc
1 changed files with 5 additions and 2 deletions
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7
src/angle_zero.cpp
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@ -22,10 +22,12 @@
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */
@ -92,11 +94,12 @@ void AngleZero::coeff(int narg, char **arg)
if (coeffflag && (narg == 2))
theta0_one = force->numeric(FLERR,arg[1]);
// convert theta0 from degrees to radians
int count = 0;
for (int i = ilo; i <= ihi; i++) {
setflag[i] = 1;
theta0[i] = theta0_one;
theta0[i] = theta0_one/180.0 * MY_PI;
count++;
}
@ -140,7 +143,7 @@ void AngleZero::read_restart(FILE *fp)
void AngleZero::write_data(FILE *fp)
{
for (int i = 1; i <= atom->nangletypes; i++)
fprintf(fp,"%d %g\n",i,theta0[i]);
fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0);
}
/* ---------------------------------------------------------------------- */