| 522 |
|
|
| 523 |
|
void GBLipidAtomVisitor::visit(DirectionalAtom* datom){ |
| 524 |
|
std::vector<AtomInfo*> atoms; |
| 525 |
– |
//we need to convert linear into 4 different atoms |
| 526 |
– |
//Vector3d c1(0.0, 0.0, -6.25); |
| 527 |
– |
//Vector3d c2(0.0, 0.0, -2.1); |
| 528 |
– |
//Vector3d c3(0.0, 0.0, 2.1); |
| 529 |
– |
//Vector3d c4(0.0, 0.0, 6.25); |
| 525 |
|
Vector3d c1(0.0, 0.0, 0.0); |
| 526 |
|
Vector3d c2(0.0, 0.0, 1.0); |
| 527 |
|
RotMat3x3d rotMatrix; |
| 576 |
|
atomInfo->charge = 3.0; |
| 577 |
|
atomInfo->hasCharge = true; |
| 578 |
|
atomData->addAtomInfo(atomInfo); |
| 584 |
– |
|
| 585 |
– |
//newVec = rotTrans * c2; |
| 586 |
– |
//atomInfo = new AtomInfo; |
| 587 |
– |
//atomInfo->atomTypeName = "K"; |
| 588 |
– |
//atomInfo->pos[0] = pos[0] + newVec[0]; |
| 589 |
– |
//atomInfo->pos[1] = pos[1] + newVec[1]; |
| 590 |
– |
//atomInfo->pos[2] = pos[2] + newVec[2]; |
| 591 |
– |
//atomInfo->dipole[0] = 0.0; |
| 592 |
– |
//atomInfo->dipole[1] = 0.0; |
| 593 |
– |
//atomInfo->dipole[2] = 0.0; |
| 594 |
– |
//atomData->addAtomInfo(atomInfo); |
| 595 |
– |
|
| 596 |
– |
//newVec = rotTrans * c3; |
| 597 |
– |
//atomInfo = new AtomInfo; |
| 598 |
– |
//atomInfo->atomTypeName = "K"; |
| 599 |
– |
//atomInfo->pos[0] = pos[0] + newVec[0]; |
| 600 |
– |
//atomInfo->pos[1] = pos[1] + newVec[1]; |
| 601 |
– |
//atomInfo->pos[2] = pos[2] + newVec[2]; |
| 602 |
– |
//atomInfo->dipole[0] = 0.0; |
| 603 |
– |
//atomInfo->dipole[1] = 0.0; |
| 604 |
– |
//atomInfo->dipole[2] = 0.0; |
| 605 |
– |
//atomData->addAtomInfo(atomInfo); |
| 579 |
|
|
| 607 |
– |
//newVec = rotTrans * c4; |
| 608 |
– |
//atomInfo = new AtomInfo; |
| 609 |
– |
//atomInfo->atomTypeName = "K"; |
| 610 |
– |
//atomInfo->pos[0] = pos[0] + newVec[0]; |
| 611 |
– |
//atomInfo->pos[1] = pos[1] + newVec[1]; |
| 612 |
– |
//atomInfo->pos[2] = pos[2] + newVec[2]; |
| 613 |
– |
//atomInfo->dipole[0] = 0.0; |
| 614 |
– |
//atomInfo->dipole[1] = 0.0; |
| 615 |
– |
//atomInfo->dipole[2] = 0.0; |
| 616 |
– |
//atomData->addAtomInfo(atomInfo); |
| 617 |
– |
|
| 580 |
|
//add atom data into atom's property |
| 581 |
|
|
| 582 |
|
if(!haveAtomData){ |
| 598 |
|
sprintf(buffer ,"Visitor name: %s\n", visitorName.c_str()); |
| 599 |
|
result += buffer; |
| 600 |
|
|
| 601 |
< |
sprintf(buffer , "Visitor Description: Convert GBlipid into 4 different K atoms\n"); |
| 601 |
> |
sprintf(buffer , "Visitor Description: Convert GBlipid into xyz-formatted atom for use with xyz2pov\n"); |
| 602 |
|
result += buffer; |
| 603 |
|
|
| 604 |
|
sprintf(buffer ,"------------------------------------------------------------------\n"); |
