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#include <iostream> |
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|
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using namespace std; |
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|
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#include "simError.h" |
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#include "Atom.hpp" |
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|
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Atom::Atom(int theIndex, SimState* theConfig) { |
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|
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objType = OT_ATOM; |
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myConfig = theConfig; |
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hasCoords = false; |
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|
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has_dipole = 0; |
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has_charge = 0; |
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|
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index = theIndex; |
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offset = 0; |
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offsetX = offset; |
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offsetY = offset+1; |
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offsetZ = offset+2; |
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|
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Axx = 0; |
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Axy = Axx+1; |
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Axz = Axx+2; |
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|
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Ayx = Axx+3; |
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Ayy = Axx+4; |
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Ayz = Axx+5; |
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|
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Azx = Axx+6; |
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Azy = Axx+7; |
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Azz = Axx+8; |
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} |
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|
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void Atom::setIndex(int theIndex) { |
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index = theIndex; |
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} |
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|
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void Atom::setCoords(void){ |
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|
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if( myConfig->isAllocated() ){ |
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|
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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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&ul, |
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&rc, |
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&massRatio); |
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} |
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else{ |
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sprintf( painCave.errMsg, |
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"Attempted to set Atom %d coordinates with an unallocated " |
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"SimState object.\n", 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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hasCoords = true; |
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|
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} |
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|
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void Atom::getPos( double theP[3] ){ |
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|
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if( hasCoords ){ |
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theP[0] = pos[offsetX]; |
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theP[1] = pos[offsetY]; |
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theP[2] = pos[offsetZ]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to get Pos 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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|
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void Atom::setPos( double theP[3] ){ |
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|
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if( hasCoords ){ |
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pos[offsetX] = theP[0]; |
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pos[offsetY] = theP[1]; |
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pos[offsetZ] = theP[2]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to set Pos 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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|
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void Atom::getVel( double theV[3] ){ |
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|
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if( hasCoords ){ |
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theV[0] = vel[offsetX]; |
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theV[1] = vel[offsetY]; |
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theV[2] = vel[offsetZ]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to get vel 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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} |
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|
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void Atom::setVel( double theV[3] ){ |
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|
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if( hasCoords ){ |
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vel[offsetX] = theV[0]; |
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vel[offsetY] = theV[1]; |
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vel[offsetZ] = theV[2]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to set vel 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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|
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void Atom::getFrc( double theF[3] ){ |
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|
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if( hasCoords ){ |
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theF[0] = frc[offsetX]; |
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theF[1] = frc[offsetY]; |
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theF[2] = frc[offsetZ]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to get frc 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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|
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void Atom::addFrc( double theF[3] ){ |
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|
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if( hasCoords ){ |
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frc[offsetX] += theF[0]; |
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frc[offsetY] += theF[1]; |
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frc[offsetZ] += theF[2]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to add frc 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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|
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|
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void Atom::zeroForces( void ){ |
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|
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if( hasCoords ){ |
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frc[offsetX] = 0.0; |
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frc[offsetY] = 0.0; |
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frc[offsetZ] = 0.0; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to zero frc 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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|
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void Atom::getRc(double theRc[3]){ |
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|
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if( hasCoords ){ |
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theRc[0] = rc[offsetX]; |
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theRc[1] = rc[offsetY]; |
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theRc[2] = rc[offsetZ]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to get rc 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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} |
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|
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void Atom::setRc(double theRc[3]){ |
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if( hasCoords ){ |
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rc[offsetX] = theRc[0] ; |
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rc[offsetY] = theRc[1]; |
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rc[offsetZ] = theRc[2]; |
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} |
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else{ |
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|
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sprintf( painCave.errMsg, |
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"Attempt to set rc for atom %d before coords set.\n", |
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index ); |
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painCave.isFatal = 1; |
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} |
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} |
