457 |
|
"makePeriodicBox( %lf, %lf, %lf, %lf, %lf, %lf, %lf, %lf, %lf)\n" |
458 |
|
"\n", |
459 |
|
temp_frame->Hmat[0][0] + dm[0][0] * (i+1), |
460 |
– |
temp_frame->Hmat[1][0] + dm[1][0] * (i+1), |
460 |
|
temp_frame->Hmat[2][0] + dm[2][0] * (i+1), |
461 |
+ |
temp_frame->Hmat[1][0] + dm[1][0] * (i+1), |
462 |
|
temp_frame->Hmat[0][1] + dm[0][1] * (i+1), |
463 |
– |
temp_frame->Hmat[1][1] + dm[1][1] * (i+1), |
463 |
|
temp_frame->Hmat[2][1] + dm[2][1] * (i+1), |
464 |
+ |
temp_frame->Hmat[1][1] + dm[1][1] * (i+1), |
465 |
|
temp_frame->Hmat[0][2] + dm[0][2] * (i+1), |
466 |
< |
temp_frame->Hmat[1][2] + dm[1][2] * (i+1), |
467 |
< |
temp_frame->Hmat[2][2] + dm[2][2] * (i+1) ); |
466 |
> |
temp_frame->Hmat[2][2] + dm[2][2] * (i+1), |
467 |
> |
temp_frame->Hmat[1][2] + dm[1][2] * (i+1) ); |
468 |
|
} |
469 |
|
|
470 |
|
|
514 |
|
"makePeriodicBox( %lf, %lf, %lf, %lf, %lf, %lf, %lf, %lf %lf )\n" |
515 |
|
"\n", |
516 |
|
current_frame->Hmat[0][0], |
517 |
– |
current_frame->Hmat[1][0], |
517 |
|
current_frame->Hmat[2][0], |
518 |
+ |
current_frame->Hmat[1][0], |
519 |
|
current_frame->Hmat[0][1], |
520 |
– |
current_frame->Hmat[1][1], |
520 |
|
current_frame->Hmat[2][1], |
521 |
+ |
current_frame->Hmat[1][1], |
522 |
|
current_frame->Hmat[0][2], |
523 |
< |
current_frame->Hmat[1][2], |
524 |
< |
current_frame->Hmat[2][2] ); |
523 |
> |
current_frame->Hmat[2][2], |
524 |
> |
current_frame->Hmat[1][2] ); |
525 |
|
} |
526 |
|
|
527 |
|
|
709 |
|
"\n" |
710 |
|
"#macro makePeriodicBox( bx1, by1, bz1, bx2, by2, bz2, bx3, by3, bz3 )\n" |
711 |
|
"\n" |
712 |
< |
" #local pAx = -boxCenterX;\n" |
713 |
< |
" #local pAy = -boxCenterY;\n" |
714 |
< |
" #local pAz = -boxCenterZ;\n" |
715 |
< |
" #local pBx = bx1 - boxCenterX;\n" |
716 |
< |
" #local pBy = by1 - boxCenterY;\n" |
717 |
< |
" #local pBz = bz1 - boxCenterZ;\n" |
718 |
< |
" #local pCx = bx2 - boxCenterX;\n" |
719 |
< |
" #local pCy = by2 - boxCenterY;\n" |
720 |
< |
" #local pCz = bz2 - boxCenterZ;\n" |
721 |
< |
" #local pDx = bx3 - boxCenterX;\n" |
722 |
< |
" #local pDy = by3 - boxCenterY;\n" |
723 |
< |
" #local pDz = bz3 - boxCenterZ;\n" |
724 |
< |
" #local pEx = bx1 + bx2 - boxCenterX;\n" |
725 |
< |
" #local pEy = by1 + by2 - boxCenterY;\n" |
726 |
< |
" #local pEz = bz1 + bz2 - boxCenterZ;\n" |
727 |
< |
" #local pFx = bx1 + bx3 - boxCenterX;\n" |
728 |
< |
" #local pFy = by1 + by3 - boxCenterY;\n" |
729 |
< |
" #local pFz = bz1 + bz3 - boxCenterZ;\n" |
730 |
< |
" #local pGx = bx2 + bx3 - boxCenterX;\n" |
731 |
< |
" #local pGy = by2 + by3 - boxCenterY;\n" |
732 |
< |
" #local pGz = bz2 + bz3 - boxCenterZ;\n" |
733 |
< |
" #local pHx = bx1 + bx2 + bx3 - boxCenterX;\n" |
734 |
< |
" #local pHy = by1 + by2 + by3 - boxCenterY;\n" |
735 |
< |
" #local pHz = bz1 + bz2 + bz3 - boxCenterZ;\n" |
712 |
> |
" #local bcx = (bx1 + bx2 + bx3) / 2.0;\n" |
713 |
> |
" #local bcy = (by1 + by2 + by3) / 2.0;\n" |
714 |
> |
" #local bcz = (bz1 + bz2 + bz3) / 2.0;\n" |
715 |
|
"\n" |
716 |
+ |
" #local pAx = boxCenterX - bcx;\n" |
717 |
+ |
" #local pAy = boxCenterY - bcy;\n" |
718 |
+ |
" #local pAz = boxCenterZ - bcz;\n" |
719 |
+ |
" #local pBx = boxCenterX + bx1 - bcx;\n" |
720 |
+ |
" #local pBy = boxCenterY + by1 - bcy;\n" |
721 |
+ |
" #local pBz = boxCenterZ + bz1 - bcz;\n" |
722 |
+ |
" #local pCx = boxCenterX + bx2 - bcx;\n" |
723 |
+ |
" #local pCy = boxCenterY + by2 - bcy;\n" |
724 |
+ |
" #local pCz = boxCenterZ + bz2 - bcz;\n" |
725 |
+ |
" #local pDx = boxCenterX + bx3 - bcx;\n" |
726 |
+ |
" #local pDy = boxCenterY + by3 - bcy;\n" |
727 |
+ |
" #local pDz = boxCenterZ + bz3 - bcz;\n" |
728 |
+ |
" #local pEx = boxCenterX + bx1 + bx2 - bcx;\n" |
729 |
+ |
" #local pEy = boxCenterY + by1 + by2 - bcy;\n" |
730 |
+ |
" #local pEz = boxCenterZ + bz1 + bz2 - bcz;\n" |
731 |
+ |
" #local pFx = boxCenterX + bx1 + bx3 - bcx;\n" |
732 |
+ |
" #local pFy = boxCenterY + by1 + by3 - bcy;\n" |
733 |
+ |
" #local pFz = boxCenterZ + bz1 + bz3 - bcz;\n" |
734 |
+ |
" #local pGx = boxCenterX + bx2 + bx3 - bcx;\n" |
735 |
+ |
" #local pGy = boxCenterY + by2 + by3 - bcy;\n" |
736 |
+ |
" #local pGz = boxCenterZ + bz2 + bz3 - bcz;\n" |
737 |
+ |
" #local pHx = boxCenterX + bx1 + bx2 + bx3 - bcx;\n" |
738 |
+ |
" #local pHy = boxCenterY + by1 + by2 + by3 - bcy;\n" |
739 |
+ |
" #local pHz = boxCenterZ + bz1 + bz2 + bz3 - bcz;\n" |
740 |
+ |
"\n" |
741 |
|
" #local colorR = 0.90;\n" |
742 |
|
" #local colorG = 0.91;\n" |
743 |
|
" #local colorB = 0.98;\n" |