User:Karsten Theis/Rigid body interpolation
From Proteopedia
(Difference between revisions)
| Line 4: | Line 4: | ||
<nowiki> | <nowiki> | ||
| - | coordinates = {all}.xyz | + | coordinates = {all}.xyz.all |
{all}.xyz = coordinates | {all}.xyz = coordinates | ||
define selection1 1.1 and (912-984) and *:A | define selection1 1.1 and (912-984) and *:A | ||
define selection2 1.2 and (912-984) and *:A | define selection2 1.2 and (912-984) and *:A | ||
| - | anchor1 | + | define anchor1 1.1 and 984:A.CA |
| - | anchor2 | + | define anchor2 1.2 and 984:A.CA |
fourbyfour = compare({selection1}, {selection2}) | fourbyfour = compare({selection1}, {selection2}) | ||
total_quat = quaternion(@fourbyfour%1) | total_quat = quaternion(@fourbyfour%1) | ||
| Line 16: | Line 16: | ||
quat1 = total_quat * progress | quat1 = total_quat * progress | ||
quat2 = total_quat * ssergorp * -1 | quat2 = total_quat * ssergorp * -1 | ||
| + | anchorpos = {anchor1}.xyz * progress _ {anchor2}.xyz * ssergorp | ||
select selection1 | select selection1 | ||
rotateselected @quat1 molecular | rotateselected @quat1 molecular | ||
| - | + | transl1 = anchorpos - {anchor1}.xyz | |
| - | transl1 = - | + | |
translateselected @transl1 | translateselected @transl1 | ||
select selection2 | select selection2 | ||
rotateselected @quat2 molecular | rotateselected @quat2 molecular | ||
| - | + | transl2 = anchorpos - {anchor2}.xyz | |
| - | transl2 = - | + | |
translateselected @transl2 | translateselected @transl2 | ||
Revision as of 17:15, 6 March 2021
This page shows a way to superpose two rigid bodies so that they both have the same rotation, and they are translated such that a common anchor (center of mass, given atom) is in the same location.
The entire coordinates are copies first so that you can play around with the parameters and then reset the coordinates. The starting point is a structure with two models containing the same atoms in the same order, but with different coordinates.
coordinates = {all}.xyz.all
{all}.xyz = coordinates
define selection1 1.1 and (912-984) and *:A
define selection2 1.2 and (912-984) and *:A
define anchor1 1.1 and 984:A.CA
define anchor2 1.2 and 984:A.CA
fourbyfour = compare({selection1}, {selection2})
total_quat = quaternion(@fourbyfour%1)
progress = 0.5
ssergorp = 1 - progress
quat1 = total_quat * progress
quat2 = total_quat * ssergorp * -1
anchorpos = {anchor1}.xyz * progress _ {anchor2}.xyz * ssergorp
select selection1
rotateselected @quat1 molecular
transl1 = anchorpos - {anchor1}.xyz
translateselected @transl1
select selection2
rotateselected @quat2 molecular
transl2 = anchorpos - {anchor2}.xyz
translateselected @transl2
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