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mmeineke |
707 |
#include <iostream> |
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gezelter |
829 |
#include <stdlib.h> |
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#include <stdio.h> |
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mmeineke |
670 |
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#include "simError.h" |
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#include "SimState.hpp" |
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SimState::SimState(){ |
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nElements = 0; |
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arraysAllocated = false; |
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pos = NULL; |
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vel = NULL; |
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frc = NULL; |
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trq = NULL; |
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Amat = NULL; |
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mu = NULL; |
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ul = NULL; |
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} |
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SimState::~SimState(){ |
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if(pos != NULL) delete[] pos; |
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if(vel != NULL) delete[] vel; |
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if(frc != NULL) delete[] frc; |
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if(trq != NULL) delete[] trq; |
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if(Amat != NULL) delete[] Amat; |
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if(mu != NULL) delete[] mu; |
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if(ul != NULL) delete[] ul; |
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} |
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void SimState::createArrays (int the_nElements) { |
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int i, index3, index9; |
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mmeineke |
707 |
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mmeineke |
670 |
if( arraysAllocated ){ |
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sprintf( painCave.errMsg, |
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"Someone has attempted to allocate SimState arrays before " |
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"deallocating the previous arrays.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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nElements = the_nElements; |
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pos = new double[nElements*3]; |
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vel = new double[nElements*3]; |
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frc = new double[nElements*3]; |
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trq = new double[nElements*3]; |
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Amat = new double[nElements*9]; |
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mu = new double[nElements]; |
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ul = new double[nElements*3]; |
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tim |
1452 |
quat = new double[nElements*4]; |
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mmeineke |
670 |
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// init directional values to zero |
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for( i=0; i<nElements; i++){ |
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index3 = i*3; |
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index9 = i*9; |
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trq[index3+0] = 0.0; |
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trq[index3+1] = 0.0; |
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trq[index3+2] = 0.0; |
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Amat[index9+0] = 1.0; |
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Amat[index9+1] = 0.0; |
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Amat[index9+2] = 0.0; |
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Amat[index9+3] = 0.0; |
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Amat[index9+4] = 1.0; |
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Amat[index9+5] = 0.0; |
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Amat[index9+6] = 0.0; |
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Amat[index9+7] = 0.0; |
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Amat[index9+8] = 1.0; |
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mu[i] = 0.0; |
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ul[index3+0] = 1.0; |
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ul[index3+1] = 0.0; |
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ul[index3+2] = 0.0; |
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tim |
1452 |
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quat[i*4] = 1.0; |
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quat[i*4+1] = 0.0; |
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quat[i*4+2] = 0.0; |
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quat[i*4+3] = 0.0; |
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mmeineke |
670 |
} |
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arraysAllocated = true; |
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} |
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void SimState::destroyArrays( void ){ |
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if(pos != NULL) delete[] pos; |
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if(vel != NULL) delete[] vel; |
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if(frc != NULL) delete[] frc; |
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if(trq != NULL) delete[] trq; |
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if(Amat != NULL) delete[] Amat; |
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if(mu != NULL) delete[] mu; |
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if(ul != NULL) delete[] ul; |
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pos = NULL; |
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vel = NULL; |
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frc = NULL; |
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trq = NULL; |
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Amat = NULL; |
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mu = NULL; |
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ul = NULL; |
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tim |
1452 |
quat = NULL; |
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mmeineke |
670 |
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tim |
1167 |
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mmeineke |
670 |
arraysAllocated = false; |
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nElements = 0; |
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} |
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void SimState::getAtomPointers( int index, |
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double** the_pos, |
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double** the_vel, |
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double** the_frc, |
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double** the_trq, |
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double** the_Amat, |
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double** the_mu, |
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tim |
1452 |
double** the_ul, |
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double** the_quat){ |
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mmeineke |
670 |
int index3, index9; |
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if( arraysAllocated ){ |
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index3 = index*3; |
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index9 = index*9; |
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*the_pos = &(pos[index3]); |
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*the_vel = &(vel[index3]); |
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*the_frc = &(frc[index3]); |
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*the_trq = &(trq[index3]); |
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*the_Amat = &(Amat[index9]); |
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*the_mu = &(mu[index]); |
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*the_ul = &(ul[index3]); |
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tim |
1452 |
*the_quat = &(quat[index*4]); |
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mmeineke |
670 |
} |
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else{ |
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sprintf( painCave.errMsg, |
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"Atom %d attempted to access its arrays before they had been" |
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" allocated\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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} |
