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gezelter |
829 |
#include <math.h> |
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mmeineke |
377 |
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#include "Atom.hpp" |
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gezelter |
1097 |
#include "DirectionalAtom.hpp" |
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mmeineke |
670 |
#include "simError.h" |
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gezelter |
1097 |
#include "MatVec3.h" |
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mmeineke |
377 |
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mmeineke |
670 |
void DirectionalAtom::zeroForces() { |
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if( hasCoords ){ |
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gezelter |
1097 |
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Atom::zeroForces(); |
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mmeineke |
670 |
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trq[offsetX] = 0.0; |
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trq[offsetY] = 0.0; |
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trq[offsetZ] = 0.0; |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"Attempt to zero frc and trq for atom %d before coords set.\n", |
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index ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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mmeineke |
377 |
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tim |
689 |
void DirectionalAtom::setCoords(void){ |
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mmeineke |
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tim |
689 |
if( myConfig->isAllocated() ){ |
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myConfig->getAtomPointers( index, |
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&pos, |
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&vel, |
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&frc, |
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&trq, |
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&Amat, |
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&mu, |
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tim |
1136 |
&ul, |
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&rc, |
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&massRatio); |
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mmeineke |
670 |
} |
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else{ |
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sprintf( painCave.errMsg, |
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tim |
689 |
"Attempted to set Atom %d coordinates with an unallocated " |
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mmeineke |
787 |
"SimState object.\n", index ); |
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mmeineke |
670 |
painCave.isFatal = 1; |
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simError(); |
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} |
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tim |
689 |
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hasCoords = true; |
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} |
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mmeineke |
377 |
void DirectionalAtom::setA( double the_A[3][3] ){ |
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mmeineke |
670 |
if( hasCoords ){ |
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Amat[Axx] = the_A[0][0]; Amat[Axy] = the_A[0][1]; Amat[Axz] = the_A[0][2]; |
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Amat[Ayx] = the_A[1][0]; Amat[Ayy] = the_A[1][1]; Amat[Ayz] = the_A[1][2]; |
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Amat[Azx] = the_A[2][0]; Amat[Azy] = the_A[2][1]; Amat[Azz] = the_A[2][2]; |
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this->updateU(); |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"Attempt to set Amat for atom %d before coords set.\n", |
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index ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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mmeineke |
377 |
} |
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gezelter |
1097 |
void DirectionalAtom::setI( double the_I[3][3] ){ |
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mmeineke |
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Ixx = the_I[0][0]; Ixy = the_I[0][1]; Ixz = the_I[0][2]; |
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Iyx = the_I[1][0]; Iyy = the_I[1][1]; Iyz = the_I[1][2]; |
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Izx = the_I[2][0]; Izy = the_I[2][1]; Izz = the_I[2][2]; |
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} |
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void DirectionalAtom::setQ( double the_q[4] ){ |
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double q0Sqr, q1Sqr, q2Sqr, q3Sqr; |
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mmeineke |
670 |
if( hasCoords ){ |
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q0Sqr = the_q[0] * the_q[0]; |
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q1Sqr = the_q[1] * the_q[1]; |
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q2Sqr = the_q[2] * the_q[2]; |
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q3Sqr = the_q[3] * the_q[3]; |
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Amat[Axx] = q0Sqr + q1Sqr - q2Sqr - q3Sqr; |
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Amat[Axy] = 2.0 * ( the_q[1] * the_q[2] + the_q[0] * the_q[3] ); |
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Amat[Axz] = 2.0 * ( the_q[1] * the_q[3] - the_q[0] * the_q[2] ); |
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Amat[Ayx] = 2.0 * ( the_q[1] * the_q[2] - the_q[0] * the_q[3] ); |
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Amat[Ayy] = q0Sqr - q1Sqr + q2Sqr - q3Sqr; |
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Amat[Ayz] = 2.0 * ( the_q[2] * the_q[3] + the_q[0] * the_q[1] ); |
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Amat[Azx] = 2.0 * ( the_q[1] * the_q[3] + the_q[0] * the_q[2] ); |
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Amat[Azy] = 2.0 * ( the_q[2] * the_q[3] - the_q[0] * the_q[1] ); |
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Amat[Azz] = q0Sqr - q1Sqr -q2Sqr +q3Sqr; |
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this->updateU(); |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"Attempt to set Q for atom %d before coords set.\n", |
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index ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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mmeineke |
377 |
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} |
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void DirectionalAtom::getA( double the_A[3][3] ){ |
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mmeineke |
670 |
if( hasCoords ){ |
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the_A[0][0] = Amat[Axx]; |
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the_A[0][1] = Amat[Axy]; |
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the_A[0][2] = Amat[Axz]; |
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the_A[1][0] = Amat[Ayx]; |
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the_A[1][1] = Amat[Ayy]; |
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the_A[1][2] = Amat[Ayz]; |
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the_A[2][0] = Amat[Azx]; |
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the_A[2][1] = Amat[Azy]; |
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the_A[2][2] = Amat[Azz]; |
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} |
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else{ |
132 |
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133 |
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sprintf( painCave.errMsg, |
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"Attempt to get Amat for atom %d before coords set.\n", |
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index ); |
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painCave.isFatal = 1; |
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simError(); |
138 |
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} |
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mmeineke |
377 |
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} |
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mmeineke |
597 |
void DirectionalAtom::printAmatIndex( void ){ |
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mmeineke |
377 |
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mmeineke |
670 |
if( hasCoords ){ |
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std::cerr << "Atom[" << index << "] index =>\n" |
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<< "[ " << Axx << ", " << Axy << ", " << Axz << " ]\n" |
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<< "[ " << Ayx << ", " << Ayy << ", " << Ayz << " ]\n" |
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<< "[ " << Azx << ", " << Azy << ", " << Azz << " ]\n"; |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"Attempt to print Amat indices for atom %d before coords set.\n", |
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index ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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mmeineke |
597 |
} |
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mmeineke |
377 |
void DirectionalAtom::getU( double the_u[3] ){ |
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gezelter |
1097 |
the_u[0] = sU[2][0]; |
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the_u[1] = sU[2][1]; |
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the_u[2] = sU[2][2]; |
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mmeineke |
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this->body2Lab( the_u ); |
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} |
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void DirectionalAtom::getQ( double q[4] ){ |
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double t, s; |
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double ad1, ad2, ad3; |
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mmeineke |
670 |
if( hasCoords ){ |
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mmeineke |
377 |
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mmeineke |
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t = Amat[Axx] + Amat[Ayy] + Amat[Azz] + 1.0; |
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if( t > 0.0 ){ |
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mmeineke |
377 |
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mmeineke |
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s = 0.5 / sqrt( t ); |
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q[0] = 0.25 / s; |
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q[1] = (Amat[Ayz] - Amat[Azy]) * s; |
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q[2] = (Amat[Azx] - Amat[Axz]) * s; |
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q[3] = (Amat[Axy] - Amat[Ayx]) * s; |
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mmeineke |
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} |
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else{ |
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mmeineke |
670 |
ad1 = fabs( Amat[Axx] ); |
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ad2 = fabs( Amat[Ayy] ); |
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ad3 = fabs( Amat[Azz] ); |
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if( ad1 >= ad2 && ad1 >= ad3 ){ |
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s = 2.0 * sqrt( 1.0 + Amat[Axx] - Amat[Ayy] - Amat[Azz] ); |
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q[0] = (Amat[Ayz] + Amat[Azy]) / s; |
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q[1] = 0.5 / s; |
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q[2] = (Amat[Axy] + Amat[Ayx]) / s; |
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q[3] = (Amat[Axz] + Amat[Azx]) / s; |
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} |
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else if( ad2 >= ad1 && ad2 >= ad3 ){ |
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s = sqrt( 1.0 + Amat[Ayy] - Amat[Axx] - Amat[Azz] ) * 2.0; |
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q[0] = (Amat[Axz] + Amat[Azx]) / s; |
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q[1] = (Amat[Axy] + Amat[Ayx]) / s; |
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q[2] = 0.5 / s; |
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q[3] = (Amat[Ayz] + Amat[Azy]) / s; |
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} |
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else{ |
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s = sqrt( 1.0 + Amat[Azz] - Amat[Axx] - Amat[Ayy] ) * 2.0; |
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q[0] = (Amat[Axy] + Amat[Ayx]) / s; |
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q[1] = (Amat[Axz] + Amat[Azx]) / s; |
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q[2] = (Amat[Ayz] + Amat[Azy]) / s; |
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q[3] = 0.5 / s; |
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} |
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mmeineke |
377 |
} |
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} |
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mmeineke |
670 |
else{ |
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sprintf( painCave.errMsg, |
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"Attempt to get Q for atom %d before coords set.\n", |
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index ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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mmeineke |
377 |
} |
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228 |
gezelter |
1097 |
void DirectionalAtom::setUnitFrameFromEuler(double phi, |
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double theta, |
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double psi) { |
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mmeineke |
377 |
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gezelter |
1097 |
double myA[3][3]; |
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double uFrame[3][3]; |
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double len; |
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int i, j; |
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myA[0][0] = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
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myA[0][1] = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
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myA[0][2] = sin(theta) * sin(psi); |
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myA[1][0] = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
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myA[1][1] = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
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myA[1][2] = sin(theta) * cos(psi); |
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myA[2][0] = sin(phi) * sin(theta); |
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myA[2][1] = -cos(phi) * sin(theta); |
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myA[2][2] = cos(theta); |
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// Make the unit Frame: |
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for (i=0; i < 3; i++) |
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for (j=0; j < 3; j++) |
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uFrame[i][j] = 0.0; |
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for (i=0; i < 3; i++) |
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uFrame[i][i] = 1.0; |
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// rotate by the given rotation matrix: |
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matMul3(myA, uFrame, sU); |
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// renormalize column vectors: |
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for (i=0; i < 3; i++) { |
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len = 0.0; |
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for (j = 0; j < 3; j++) { |
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len += sU[i][j]*sU[i][j]; |
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} |
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len = sqrt(len); |
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for (j = 0; j < 3; j++) { |
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sU[i][j] /= len; |
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} |
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} |
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// sU now contains the coordinates of the 'special' frame; |
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} |
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279 |
mmeineke |
377 |
void DirectionalAtom::setEuler( double phi, double theta, double psi ){ |
280 |
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281 |
mmeineke |
670 |
if( hasCoords ){ |
282 |
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Amat[Axx] = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
283 |
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Amat[Axy] = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
284 |
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Amat[Axz] = sin(theta) * sin(psi); |
285 |
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286 |
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Amat[Ayx] = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
287 |
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Amat[Ayy] = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
288 |
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Amat[Ayz] = sin(theta) * cos(psi); |
289 |
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290 |
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Amat[Azx] = sin(phi) * sin(theta); |
291 |
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Amat[Azy] = -cos(phi) * sin(theta); |
292 |
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Amat[Azz] = cos(theta); |
293 |
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294 |
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this->updateU(); |
295 |
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} |
296 |
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else{ |
297 |
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298 |
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sprintf( painCave.errMsg, |
299 |
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"Attempt to set Euler angles for atom %d before coords set.\n", |
300 |
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index ); |
301 |
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painCave.isFatal = 1; |
302 |
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simError(); |
303 |
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} |
304 |
mmeineke |
377 |
} |
305 |
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void DirectionalAtom::lab2Body( double r[3] ){ |
308 |
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309 |
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double rl[3]; // the lab frame vector |
310 |
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311 |
mmeineke |
670 |
if( hasCoords ){ |
312 |
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rl[0] = r[0]; |
313 |
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rl[1] = r[1]; |
314 |
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rl[2] = r[2]; |
315 |
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316 |
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r[0] = (Amat[Axx] * rl[0]) + (Amat[Axy] * rl[1]) + (Amat[Axz] * rl[2]); |
317 |
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r[1] = (Amat[Ayx] * rl[0]) + (Amat[Ayy] * rl[1]) + (Amat[Ayz] * rl[2]); |
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r[2] = (Amat[Azx] * rl[0]) + (Amat[Azy] * rl[1]) + (Amat[Azz] * rl[2]); |
319 |
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} |
320 |
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else{ |
321 |
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322 |
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sprintf( painCave.errMsg, |
323 |
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"Attempt to convert lab2body for atom %d before coords set.\n", |
324 |
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index ); |
325 |
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painCave.isFatal = 1; |
326 |
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simError(); |
327 |
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} |
328 |
mmeineke |
377 |
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329 |
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} |
330 |
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331 |
gezelter |
1097 |
void DirectionalAtom::rotateBy( double by_A[3][3]) { |
332 |
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333 |
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// Check this |
334 |
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335 |
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double r00, r01, r02, r10, r11, r12, r20, r21, r22; |
336 |
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337 |
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if( hasCoords ){ |
338 |
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339 |
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r00 = by_A[0][0]*Amat[Axx] + by_A[0][1]*Amat[Ayx] + by_A[0][2]*Amat[Azx]; |
340 |
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r01 = by_A[0][0]*Amat[Axy] + by_A[0][1]*Amat[Ayy] + by_A[0][2]*Amat[Azy]; |
341 |
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r02 = by_A[0][0]*Amat[Axz] + by_A[0][1]*Amat[Ayz] + by_A[0][2]*Amat[Azz]; |
342 |
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343 |
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r10 = by_A[1][0]*Amat[Axx] + by_A[1][1]*Amat[Ayx] + by_A[1][2]*Amat[Azx]; |
344 |
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r11 = by_A[1][0]*Amat[Axy] + by_A[1][1]*Amat[Ayy] + by_A[1][2]*Amat[Azy]; |
345 |
|
|
r12 = by_A[1][0]*Amat[Axz] + by_A[1][1]*Amat[Ayz] + by_A[1][2]*Amat[Azz]; |
346 |
|
|
|
347 |
|
|
r20 = by_A[2][0]*Amat[Axx] + by_A[2][1]*Amat[Ayx] + by_A[2][2]*Amat[Azx]; |
348 |
|
|
r21 = by_A[2][0]*Amat[Axy] + by_A[2][1]*Amat[Ayy] + by_A[2][2]*Amat[Azy]; |
349 |
|
|
r22 = by_A[2][0]*Amat[Axz] + by_A[2][1]*Amat[Ayz] + by_A[2][2]*Amat[Azz]; |
350 |
|
|
|
351 |
|
|
Amat[Axx] = r00; Amat[Axy] = r01; Amat[Axz] = r02; |
352 |
|
|
Amat[Ayx] = r10; Amat[Ayy] = r11; Amat[Ayz] = r12; |
353 |
|
|
Amat[Azx] = r20; Amat[Azy] = r21; Amat[Azz] = r22; |
354 |
|
|
|
355 |
|
|
} |
356 |
|
|
else{ |
357 |
|
|
|
358 |
|
|
sprintf( painCave.errMsg, |
359 |
|
|
"Attempt to rotate frame for atom %d before coords set.\n", |
360 |
|
|
index ); |
361 |
|
|
painCave.isFatal = 1; |
362 |
|
|
simError(); |
363 |
|
|
} |
364 |
|
|
|
365 |
|
|
} |
366 |
|
|
|
367 |
|
|
|
368 |
mmeineke |
377 |
void DirectionalAtom::body2Lab( double r[3] ){ |
369 |
|
|
|
370 |
|
|
double rb[3]; // the body frame vector |
371 |
|
|
|
372 |
mmeineke |
670 |
if( hasCoords ){ |
373 |
|
|
rb[0] = r[0]; |
374 |
|
|
rb[1] = r[1]; |
375 |
|
|
rb[2] = r[2]; |
376 |
|
|
|
377 |
|
|
r[0] = (Amat[Axx] * rb[0]) + (Amat[Ayx] * rb[1]) + (Amat[Azx] * rb[2]); |
378 |
|
|
r[1] = (Amat[Axy] * rb[0]) + (Amat[Ayy] * rb[1]) + (Amat[Azy] * rb[2]); |
379 |
|
|
r[2] = (Amat[Axz] * rb[0]) + (Amat[Ayz] * rb[1]) + (Amat[Azz] * rb[2]); |
380 |
|
|
} |
381 |
|
|
else{ |
382 |
|
|
|
383 |
|
|
sprintf( painCave.errMsg, |
384 |
|
|
"Attempt to convert body2lab for atom %d before coords set.\n", |
385 |
|
|
index ); |
386 |
|
|
painCave.isFatal = 1; |
387 |
|
|
simError(); |
388 |
|
|
} |
389 |
mmeineke |
377 |
} |
390 |
|
|
|
391 |
|
|
void DirectionalAtom::updateU( void ){ |
392 |
|
|
|
393 |
mmeineke |
670 |
if( hasCoords ){ |
394 |
gezelter |
1097 |
ul[offsetX] = (Amat[Axx] * sU[2][0]) + |
395 |
|
|
(Amat[Ayx] * sU[2][1]) + (Amat[Azx] * sU[2][2]); |
396 |
|
|
ul[offsetY] = (Amat[Axy] * sU[2][0]) + |
397 |
|
|
(Amat[Ayy] * sU[2][1]) + (Amat[Azy] * sU[2][2]); |
398 |
|
|
ul[offsetZ] = (Amat[Axz] * sU[2][0]) + |
399 |
|
|
(Amat[Ayz] * sU[2][1]) + (Amat[Azz] * sU[2][2]); |
400 |
mmeineke |
670 |
} |
401 |
|
|
else{ |
402 |
|
|
|
403 |
|
|
sprintf( painCave.errMsg, |
404 |
|
|
"Attempt to updateU for atom %d before coords set.\n", |
405 |
|
|
index ); |
406 |
|
|
painCave.isFatal = 1; |
407 |
|
|
simError(); |
408 |
|
|
} |
409 |
mmeineke |
377 |
} |
410 |
|
|
|
411 |
mmeineke |
599 |
void DirectionalAtom::getJ( double theJ[3] ){ |
412 |
|
|
|
413 |
|
|
theJ[0] = jx; |
414 |
|
|
theJ[1] = jy; |
415 |
|
|
theJ[2] = jz; |
416 |
|
|
} |
417 |
|
|
|
418 |
|
|
void DirectionalAtom::setJ( double theJ[3] ){ |
419 |
|
|
|
420 |
|
|
jx = theJ[0]; |
421 |
|
|
jy = theJ[1]; |
422 |
|
|
jz = theJ[2]; |
423 |
|
|
} |
424 |
|
|
|
425 |
|
|
void DirectionalAtom::getTrq( double theT[3] ){ |
426 |
|
|
|
427 |
mmeineke |
670 |
if( hasCoords ){ |
428 |
|
|
theT[0] = trq[offsetX]; |
429 |
|
|
theT[1] = trq[offsetY]; |
430 |
|
|
theT[2] = trq[offsetZ]; |
431 |
|
|
} |
432 |
|
|
else{ |
433 |
|
|
|
434 |
|
|
sprintf( painCave.errMsg, |
435 |
|
|
"Attempt to get Trq for atom %d before coords set.\n", |
436 |
|
|
index ); |
437 |
|
|
painCave.isFatal = 1; |
438 |
|
|
simError(); |
439 |
|
|
} |
440 |
mmeineke |
599 |
} |
441 |
|
|
|
442 |
|
|
void DirectionalAtom::addTrq( double theT[3] ){ |
443 |
|
|
|
444 |
mmeineke |
670 |
if( hasCoords ){ |
445 |
|
|
trq[offsetX] += theT[0]; |
446 |
|
|
trq[offsetY] += theT[1]; |
447 |
|
|
trq[offsetZ] += theT[2]; |
448 |
|
|
} |
449 |
|
|
else{ |
450 |
|
|
|
451 |
|
|
sprintf( painCave.errMsg, |
452 |
|
|
"Attempt to add Trq for atom %d before coords set.\n", |
453 |
|
|
index ); |
454 |
|
|
painCave.isFatal = 1; |
455 |
|
|
simError(); |
456 |
|
|
} |
457 |
mmeineke |
599 |
} |
458 |
|
|
|
459 |
|
|
|
460 |
|
|
void DirectionalAtom::getI( double the_I[3][3] ){ |
461 |
|
|
|
462 |
|
|
the_I[0][0] = Ixx; |
463 |
|
|
the_I[0][1] = Ixy; |
464 |
|
|
the_I[0][2] = Ixz; |
465 |
|
|
|
466 |
|
|
the_I[1][0] = Iyx; |
467 |
|
|
the_I[1][1] = Iyy; |
468 |
|
|
the_I[1][2] = Iyz; |
469 |
|
|
|
470 |
|
|
the_I[2][0] = Izx; |
471 |
|
|
the_I[2][1] = Izy; |
472 |
|
|
the_I[2][2] = Izz; |
473 |
|
|
} |
474 |
gezelter |
878 |
|
475 |
|
|
void DirectionalAtom::getGrad( double grad[6] ) { |
476 |
|
|
|
477 |
|
|
double myEuler[3]; |
478 |
|
|
double phi, theta, psi; |
479 |
|
|
double cphi, sphi, ctheta, stheta; |
480 |
|
|
double ephi[3]; |
481 |
|
|
double etheta[3]; |
482 |
|
|
double epsi[3]; |
483 |
|
|
|
484 |
|
|
this->getEulerAngles(myEuler); |
485 |
|
|
|
486 |
|
|
phi = myEuler[0]; |
487 |
|
|
theta = myEuler[1]; |
488 |
|
|
psi = myEuler[2]; |
489 |
|
|
|
490 |
|
|
cphi = cos(phi); |
491 |
|
|
sphi = sin(phi); |
492 |
|
|
ctheta = cos(theta); |
493 |
|
|
stheta = sin(theta); |
494 |
|
|
|
495 |
|
|
// get unit vectors along the phi, theta and psi rotation axes |
496 |
|
|
|
497 |
|
|
ephi[0] = 0.0; |
498 |
|
|
ephi[1] = 0.0; |
499 |
|
|
ephi[2] = 1.0; |
500 |
tim |
1046 |
|
501 |
|
|
etheta[0] = cphi; |
502 |
|
|
etheta[1] = sphi; |
503 |
gezelter |
878 |
etheta[2] = 0.0; |
504 |
|
|
|
505 |
tim |
1046 |
epsi[0] = stheta * cphi; |
506 |
|
|
epsi[1] = stheta * sphi; |
507 |
|
|
epsi[2] = ctheta; |
508 |
|
|
|
509 |
gezelter |
878 |
for (int j = 0 ; j<3; j++) |
510 |
|
|
grad[j] = frc[j]; |
511 |
|
|
|
512 |
tim |
1046 |
grad[3] = 0; |
513 |
|
|
grad[4] = 0; |
514 |
|
|
grad[5] = 0; |
515 |
|
|
|
516 |
gezelter |
878 |
for (int j = 0; j < 3; j++ ) { |
517 |
|
|
|
518 |
|
|
grad[3] += trq[j]*ephi[j]; |
519 |
|
|
grad[4] += trq[j]*etheta[j]; |
520 |
|
|
grad[5] += trq[j]*epsi[j]; |
521 |
|
|
|
522 |
|
|
} |
523 |
|
|
|
524 |
|
|
} |
525 |
|
|
|
526 |
tim |
1046 |
/** |
527 |
|
|
* getEulerAngles computes a set of Euler angle values consistent |
528 |
|
|
* with an input rotation matrix. They are returned in the following |
529 |
|
|
* order: |
530 |
|
|
* myEuler[0] = phi; |
531 |
|
|
* myEuler[1] = theta; |
532 |
|
|
* myEuler[2] = psi; |
533 |
|
|
*/ |
534 |
gezelter |
878 |
void DirectionalAtom::getEulerAngles(double myEuler[3]) { |
535 |
|
|
|
536 |
tim |
1046 |
// We use so-called "x-convention", which is the most common definition. |
537 |
|
|
// In this convention, the rotation given by Euler angles (phi, theta, psi), where the first |
538 |
|
|
// rotation is by an angle phi about the z-axis, the second is by an angle |
539 |
|
|
// theta (0 <= theta <= 180)about the x-axis, and thethird is by an angle psi about the |
540 |
|
|
//z-axis (again). |
541 |
gezelter |
878 |
|
542 |
tim |
1046 |
|
543 |
gezelter |
878 |
double phi,theta,psi,eps; |
544 |
|
|
double pi; |
545 |
|
|
double cphi,ctheta,cpsi; |
546 |
|
|
double sphi,stheta,spsi; |
547 |
|
|
double b[3]; |
548 |
|
|
int flip[3]; |
549 |
|
|
|
550 |
|
|
// set the tolerance for Euler angles and rotation elements |
551 |
|
|
|
552 |
|
|
eps = 1.0e-8; |
553 |
|
|
|
554 |
tim |
1046 |
theta = acos(min(1.0,max(-1.0,Amat[Azz]))); |
555 |
|
|
ctheta = Amat[Azz]; |
556 |
|
|
stheta = sqrt(1.0 - ctheta * ctheta); |
557 |
|
|
|
558 |
|
|
// when sin(theta) is close to 0, we need to consider singularity |
559 |
|
|
// In this case, we can assign an arbitary value to phi (or psi), and then determine |
560 |
|
|
// the psi (or phi) or vice-versa. We'll assume that phi always gets the rotation, and psi is 0 |
561 |
|
|
// in cases of singularity. |
562 |
|
|
// we use atan2 instead of atan, since atan2 will give us -Pi to Pi. |
563 |
|
|
// Since 0 <= theta <= 180, sin(theta) will be always non-negative. Therefore, it never |
564 |
|
|
// change the sign of both of the parameters passed to atan2. |
565 |
gezelter |
878 |
|
566 |
tim |
1046 |
if (fabs(stheta) <= eps){ |
567 |
|
|
psi = 0.0; |
568 |
|
|
phi = atan2(-Amat[Ayx], Amat[Axx]); |
569 |
gezelter |
878 |
} |
570 |
tim |
1046 |
// we only have one unique solution |
571 |
|
|
else{ |
572 |
|
|
phi = atan2(Amat[Azx], -Amat[Azy]); |
573 |
|
|
psi = atan2(Amat[Axz], Amat[Ayz]); |
574 |
|
|
} |
575 |
gezelter |
878 |
|
576 |
tim |
1046 |
//wrap phi and psi, make sure they are in the range from 0 to 2*Pi |
577 |
|
|
//if (phi < 0) |
578 |
|
|
// phi += M_PI; |
579 |
gezelter |
878 |
|
580 |
tim |
1046 |
//if (psi < 0) |
581 |
|
|
// psi += M_PI; |
582 |
gezelter |
878 |
|
583 |
|
|
myEuler[0] = phi; |
584 |
|
|
myEuler[1] = theta; |
585 |
|
|
myEuler[2] = psi; |
586 |
tim |
1046 |
|
587 |
gezelter |
878 |
return; |
588 |
|
|
} |
589 |
|
|
|
590 |
|
|
double DirectionalAtom::max(double x, double y) { |
591 |
|
|
return (x > y) ? x : y; |
592 |
|
|
} |
593 |
|
|
|
594 |
|
|
double DirectionalAtom::min(double x, double y) { |
595 |
|
|
return (x > y) ? y : x; |
596 |
|
|
} |