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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-10-20 00:11:49 +00:00
parent 55b951bed0
commit f90ce18f3d
83 changed files with 293 additions and 271 deletions
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5
src/fix_restrain.cpp
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@ -26,10 +26,12 @@
#include "comm.h"
#include "respa.h"
#include "input.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
enum{DIHEDRAL};
@ -83,13 +85,12 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) :
// special treatment for dihedral restraints
if (rstyle == DIHEDRAL) {
double PI = 4.0*atan(1.0);
cos_shift = (double *)
memory->smalloc(n_bonds * sizeof(double), "restrain:cos_shift");
sin_shift = (double *)
memory->smalloc(n_bonds * sizeof(double), "restrain:sin_shift");
for (ibond = 0; ibond < n_bonds; ibond++) {
double my_arg = PI * (180.0 + target[ibond]) / 180.0;
double my_arg = MY_PI * (180.0 + target[ibond]) / 180.0;
cos_shift[ibond] = cos(my_arg);
sin_shift[ibond] = sin(my_arg);
}