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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@366 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-03-08 00:49:37 +00:00
parent e1b5b447f1
commit e125851489
4 changed files with 13 additions and 13 deletions
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4
src/CLASS2/angle_class2.cpp
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@ -102,7 +102,7 @@ void AngleClass2::compute(int eflag, int vflag)
delx1 = x[i1][0] - x[i2][0]; delx1 = x[i1][0] - x[i2][0];
dely1 = x[i1][1] - x[i2][1]; dely1 = x[i1][1] - x[i2][1];
delz1 = x[i1][2] - x[i2][2]; delz1 = x[i1][2] - x[i2][2];
domain->minimum_image(&delx1,&dely1,&delz1); domain->minimum_image(delx1,dely1,delz1);
rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1; rsq1 = delx1*delx1 + dely1*dely1 + delz1*delz1;
r1 = sqrt(rsq1); r1 = sqrt(rsq1);
@ -112,7 +112,7 @@ void AngleClass2::compute(int eflag, int vflag)
delx2 = x[i3][0] - x[i2][0]; delx2 = x[i3][0] - x[i2][0];
dely2 = x[i3][1] - x[i2][1]; dely2 = x[i3][1] - x[i2][1];
delz2 = x[i3][2] - x[i2][2]; delz2 = x[i3][2] - x[i2][2];
domain->minimum_image(&delx2,&dely2,&delz2); domain->minimum_image(delx2,dely2,delz2);
rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2; rsq2 = delx2*delx2 + dely2*dely2 + delz2*delz2;
r2 = sqrt(rsq2); r2 = sqrt(rsq2);

2
src/CLASS2/bond_class2.cpp
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@ -79,7 +79,7 @@ void BondClass2::compute(int eflag, int vflag)
delx = x[i1][0] - x[i2][0]; delx = x[i1][0] - x[i2][0];
dely = x[i1][1] - x[i2][1]; dely = x[i1][1] - x[i2][1];
delz = x[i1][2] - x[i2][2]; delz = x[i1][2] - x[i2][2];
domain->minimum_image(&delx,&dely,&delz); domain->minimum_image(delx,dely,delz);
rsq = delx*delx + dely*dely + delz*delz; rsq = delx*delx + dely*dely + delz*delz;
r = sqrt(rsq); r = sqrt(rsq);

8
src/CLASS2/dihedral_class2.cpp
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@ -149,26 +149,26 @@ void DihedralClass2::compute(int eflag, int vflag)
delx1 = x[i1][0] - x[i2][0]; delx1 = x[i1][0] - x[i2][0];
dely1 = x[i1][1] - x[i2][1]; dely1 = x[i1][1] - x[i2][1];
delz1 = x[i1][2] - x[i2][2]; delz1 = x[i1][2] - x[i2][2];
domain->minimum_image(&delx1,&dely1,&delz1); domain->minimum_image(delx1,dely1,delz1);
// 2nd bond // 2nd bond
delx2 = x[i3][0] - x[i2][0]; delx2 = x[i3][0] - x[i2][0];
dely2 = x[i3][1] - x[i2][1]; dely2 = x[i3][1] - x[i2][1];
delz2 = x[i3][2] - x[i2][2]; delz2 = x[i3][2] - x[i2][2];
domain->minimum_image(&delx2,&dely2,&delz2); domain->minimum_image(delx2,dely2,delz2);
delx2m = -delx2; delx2m = -delx2;
dely2m = -dely2; dely2m = -dely2;
delz2m = -delz2; delz2m = -delz2;
domain->minimum_image(&delx2m,&dely2m,&delz2m); domain->minimum_image(delx2m,dely2m,delz2m);
// 3rd bond // 3rd bond
delx3 = x[i4][0] - x[i3][0]; delx3 = x[i4][0] - x[i3][0];
dely3 = x[i4][1] - x[i3][1]; dely3 = x[i4][1] - x[i3][1];
delz3 = x[i4][2] - x[i3][2]; delz3 = x[i4][2] - x[i3][2];
domain->minimum_image(&delx3,&dely3,&delz3); domain->minimum_image(delx3,dely3,delz3);
// distances // distances

12
src/CLASS2/improper_class2.cpp
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@ -128,17 +128,17 @@ void ImproperClass2::compute(int eflag, int vflag)
delr[0][0] = x[i1][0] - x[i2][0]; delr[0][0] = x[i1][0] - x[i2][0];
delr[0][1] = x[i1][1] - x[i2][1]; delr[0][1] = x[i1][1] - x[i2][1];
delr[0][2] = x[i1][2] - x[i2][2]; delr[0][2] = x[i1][2] - x[i2][2];
domain->minimum_image(&delr[0][0],&delr[0][1],&delr[0][2]); domain->minimum_image(delr[0]);
delr[1][0] = x[i3][0] - x[i2][0]; delr[1][0] = x[i3][0] - x[i2][0];
delr[1][1] = x[i3][1] - x[i2][1]; delr[1][1] = x[i3][1] - x[i2][1];
delr[1][2] = x[i3][2] - x[i2][2]; delr[1][2] = x[i3][2] - x[i2][2];
domain->minimum_image(&delr[1][0],&delr[1][1],&delr[1][2]); domain->minimum_image(delr[1]);
delr[2][0] = x[i4][0] - x[i2][0]; delr[2][0] = x[i4][0] - x[i2][0];
delr[2][1] = x[i4][1] - x[i2][1]; delr[2][1] = x[i4][1] - x[i2][1];
delr[2][2] = x[i4][2] - x[i2][2]; delr[2][2] = x[i4][2] - x[i2][2];
domain->minimum_image(&delr[2][0],&delr[2][1],&delr[2][2]); domain->minimum_image(delr[2]);
// bond lengths and associated values // bond lengths and associated values
@ -695,17 +695,17 @@ void ImproperClass2::angleangle(int eflag, int vflag)
delxAB = x[i1][0] - x[i2][0]; delxAB = x[i1][0] - x[i2][0];
delyAB = x[i1][1] - x[i2][1]; delyAB = x[i1][1] - x[i2][1];
delzAB = x[i1][2] - x[i2][2]; delzAB = x[i1][2] - x[i2][2];
domain->minimum_image(&delxAB,&delyAB,&delzAB); domain->minimum_image(delxAB,delyAB,delzAB);
delxBC = x[i3][0] - x[i2][0]; delxBC = x[i3][0] - x[i2][0];
delyBC = x[i3][1] - x[i2][1]; delyBC = x[i3][1] - x[i2][1];
delzBC = x[i3][2] - x[i2][2]; delzBC = x[i3][2] - x[i2][2];
domain->minimum_image(&delxBC,&delyBC,&delzBC); domain->minimum_image(delxBC,delyBC,delzBC);
delxBD = x[i4][0] - x[i2][0]; delxBD = x[i4][0] - x[i2][0];
delyBD = x[i4][1] - x[i2][1]; delyBD = x[i4][1] - x[i2][1];
delzBD = x[i4][2] - x[i2][2]; delzBD = x[i4][2] - x[i2][2];
domain->minimum_image(&delxBD,&delyBD,&delzBD); domain->minimum_image(delxBD,delyBD,delzBD);
// bond lengths // bond lengths