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Removed the domain->minimum_image() calls from dihedral_nharmonic and angle_cosine.

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This commit is contained in:
Germain Clavier
2022-04-22 00:37:49 +02:00
parent 6b3c868c6e
commit 0b6a689f3c
2 changed files with 0 additions and 5 deletions
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3
src/EXTRA-MOLECULE/dihedral_nharmonic.cpp
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@ -92,14 +92,12 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
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;
@ -110,7 +108,6 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
vb3y = x[i4][1] - x[i3][1];
vb3z = x[i4][2] - x[i3][2];
domain->minimum_image(vb3x, vb3y, vb3z);
// c0 calculation
sb1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z);

2
src/MOLECULE/angle_cosine.cpp
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@ -75,7 +75,6 @@ void AngleCosine::compute(int eflag, int vflag)
dely1 = x[i1][1] - x[i2][1];
delz1 = x[i1][2] - x[i2][2];
domain->minimum_image(delx1, dely1, delz1);
rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
r1 = sqrt(rsq1);
@ -84,7 +83,6 @@ void AngleCosine::compute(int eflag, int vflag)
delx2 = x[i3][0] - x[i2][0];
dely2 = x[i3][1] - x[i2][1];
delz2 = x[i3][2] - x[i2][2];
domain->minimum_image(delx2, dely2, delz2);
rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
r2 = sqrt(rsq2);