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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9403 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-08 16:56:34 +00:00
parent 31dea6d086
commit 9ce4e5b121
8 changed files with 423 additions and 576 deletions
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10
src/USER-MISC/dihedral_quadratic.cpp
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@ -54,14 +54,14 @@ DihedralQuadratic::~DihedralQuadratic()
void DihedralQuadratic::compute(int eflag, int vflag)
{
int i1,i2,i3,i4,i,m,n,type;
int i1,i2,i3,i4,n,type;
double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
double edihedral,f1[3],f2[3],f3[3],f4[3];
double sb1,sb2,sb3,rb1,rb3,c0,b1mag2,b1mag,b2mag2;
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,siinv,sin2;
double s2,cx,cy,cz,cmag,dx,phi,si,sin2;
edihedral = 0.0;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -86,26 +86,22 @@ void DihedralQuadratic::compute(int eflag, int vflag)
vb1x = x[i1][0] - x[i2][0];
vb1y = x[i1][1] - x[i2][1];
vb1z = x[i1][2] - x[i2][2];
domain->minimum_image(vb1x,vb1y,vb1z);
// 2nd bond
vb2x = x[i3][0] - x[i2][0];
vb2y = x[i3][1] - x[i2][1];
vb2z = x[i3][2] - x[i2][2];
domain->minimum_image(vb2x,vb2y,vb2z);
vb2xm = -vb2x;
vb2ym = -vb2y;
vb2zm = -vb2z;
domain->minimum_image(vb2xm,vb2ym,vb2zm);
// 3rd bond
vb3x = x[i4][0] - x[i3][0];
vb3y = x[i4][1] - x[i3][1];
vb3z = x[i4][2] - x[i3][2];
domain->minimum_image(vb3x,vb3y,vb3z);
// c0 calculation
@ -179,7 +175,7 @@ void DihedralQuadratic::compute(int eflag, int vflag)
me,x[i4][0],x[i4][1],x[i4][2]);
}
}
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;