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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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20
src/USER-MISC/dihedral_quadratic.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -16,8 +16,8 @@
[ based on dihedral_helix.cpp Paul Crozier (SNL) ]
------------------------------------------------------------------------- */
#include "math.h"
#include "stdlib.h"
#include <math.h>
#include <stdlib.h>
#include "dihedral_quadratic.h"
#include "atom.h"
#include "neighbor.h"
@ -162,8 +162,8 @@ void DihedralQuadratic::compute(int eflag, int vflag)
MPI_Comm_rank(world,&me);
if (screen) {
char str[128];
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT " "
TAGINT_FORMAT " " TAGINT_FORMAT,
me,update->ntimestep,
atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
@ -197,7 +197,7 @@ void DihedralQuadratic::compute(int eflag, int vflag)
pd = - 2.0 * p * siinv;
p = p * dphi;
if (eflag) edihedral = p;
if (eflag) edihedral = p;
a = pd;
c = c * a;
@ -293,7 +293,7 @@ void DihedralQuadratic::coeff(int narg, char **arg)
// require k >= 0
if (k_one < 0.0)
error->all(FLERR,"Incorrect coefficient arg for dihedral coefficients");
int count = 0;
for (int i = ilo; i <= ihi; i++) {
k[i] = k_one;
@ -306,7 +306,7 @@ void DihedralQuadratic::coeff(int narg, char **arg)
}
/* ----------------------------------------------------------------------
proc 0 writes out coeffs to restart file
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void DihedralQuadratic::write_restart(FILE *fp)
@ -316,7 +316,7 @@ void DihedralQuadratic::write_restart(FILE *fp)
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void DihedralQuadratic::read_restart(FILE *fp)
@ -329,7 +329,7 @@ void DihedralQuadratic::read_restart(FILE *fp)
}
MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
MPI_Bcast(&phi0[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
}