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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12144 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-06-27 17:22:32 +00:00
parent 5f768359a7
commit 026ff1f6dd
1 changed files with 10 additions and 10 deletions
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20
src/USER-MISC/dihedral_quadratic.cpp
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@ -21,15 +21,17 @@
#include "stdlib.h"
#include "dihedral_quadratic.h"
#include "atom.h"
#include "comm.h"
#include "neighbor.h"
#include "domain.h"
#include "comm.h"
#include "force.h"
#include "update.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define TOLERANCE 0.05
#define SMALL 0.001
@ -61,7 +63,7 @@ void DihedralQuadratic::compute(int eflag, int vflag)
double b2mag,b3mag2,b3mag,ctmp,r12c1,c1mag,r12c2;
double c2mag,sc1,sc2,s1,s12,c,p,pd,a,a11,a22;
double a33,a12,a13,a23,sx2,sy2,sz2;
double s2,cx,cy,cz,cmag,dx,phi,si,sin2;
double s2,cx,cy,cz,cmag,dx,phi,si,siinv,sin2;
edihedral = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -186,16 +188,14 @@ void DihedralQuadratic::compute(int eflag, int vflag)
// pd = dp/dc
phi = acos(c);
if (dx < 0.0) phi *= -1.0;
if (dx > 0.0) phi *= -1.0;
si = sin(phi);
if (fabs(si) < SMALLER) si = SMALLER;
siinv = 1.0/si;
double dphi = phi-phi0[type];
p = k[type]*dphi;
if (fabs(si) < SMALLER) {
pd = - 2.0 * k[type];
} else {
pd = - 2.0 * p / si;
}
pd = - 2.0 * p * siinv;
p = p * dphi;
if (eflag) edihedral = p;
@ -298,7 +298,7 @@ void DihedralQuadratic::coeff(int narg, char **arg)
int count = 0;
for (int i = ilo; i <= ihi; i++) {
k[i] = k_one;
phi0[i] = phi0_one;
phi0[i] = phi0_one*MY_PI/180.0;
setflag[i] = 1;
count++;
}
@ -326,7 +326,7 @@ void DihedralQuadratic::read_restart(FILE *fp)
if (comm->me == 0) {
fread(&k[1],sizeof(double),atom->ndihedraltypes,fp);
fread(&phi0[1],sizeof(int),atom->ndihedraltypes,fp);
fread(&phi0[1],sizeof(double),atom->ndihedraltypes,fp);
}
MPI_Bcast(&k[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);
MPI_Bcast(&phi0[1],atom->ndihedraltypes,MPI_DOUBLE,0,world);