//
// member functions for OBUnitCell class
//
OBUnitCell::OBUnitCell():
OBGenericData("UnitCell", OBGenericDataType::UnitCell),
_mOrtho(matrix3x3()),
_mOrient(matrix3x3()),
_offset(vector3()),
_spaceGroupName(""), _spaceGroup( NULL ),
_lattice(Undefined)
{ }
//! Implements <a href="http://qsar.sourceforge.net/dicts/blue-obelisk/index.xhtml#calculateOrthogonalisationMatrix">blue-obelisk:calculateOrthogonalisationMatrix</a>
void OBUnitCell::SetData(const double a, const double b, const double c,
const double alpha, const double beta, const double gamma)
{
_mOrtho.FillOrth(alpha, beta, gamma, a, b, c);
_mOrient = matrix3x3(1);
_spaceGroup = NULL;
_spaceGroupName = "";
_lattice = OBUnitCell::Undefined;
}
void rdlimitrot(int *t1, int *t2, float *maxangle, float *qx, float *qy, float *qz, float *qw)
{
checkragdoll;
ragdollskel::rotlimit &r = ragdoll->rotlimits.add();
r.tri[0] = *t1;
r.tri[1] = *t2;
r.maxangle = *maxangle * RAD;
r.middle = matrix3x3(quat(*qx, *qy, *qz, *qw));
}
void rdlimitrot(int t1, int t2, float maxangle, float qx, float qy, float qz, float qw)
{
checkragdoll;
ragdollskel::rotlimit &r = ragdoll->rotlimits.add();
r.tri[0] = t1;
r.tri[1] = t2;
r.maxangle = maxangle * RAD;
r.middle = matrix3x3(quat(qx, qy, qz, qw));
}
void SceneGraph::set_local_rotation(TransformInstance i, const Quaternion& rot)
{
_data.local[i.i].rotation = matrix3x3(rot);
set_local(i);
}
/**
****************************************************************************************************
\fn void UnitTest( void )
\brief The unit test of Matrix class
\param NONE
\return NONE
****************************************************************************************************
*/
void GameEngine::Math::Matrix::UnitTest( void )
{
FUNCTION_START;
Matrix matrix2x2( 2, 2 );
// Check creation
for( UINT8 i = 0; i < 2; ++i )
{
for( UINT8 j = 0; j < 2; ++j )
assert( matrix2x2(i, j) == 0 );
}
// Check matrix identity
matrix2x2(0, 0) = 1;
matrix2x2(0, 1) = 2;
matrix2x2(1, 0) = 3;
matrix2x2(1, 1) = 4;
Matrix identityMatrix( 2, 2 );
identityMatrix(0, 0) = 1;
identityMatrix(1, 1) = 1;
Matrix m( 2, 2 );
m = matrix2x2.Identity();
assert( matrix2x2.Identity() == identityMatrix );
// Check matrix transpose
Matrix matrix2x3( 2, 3 );
matrix2x3( 0, 0 ) = 1;
matrix2x3( 0, 1 ) = 2;
matrix2x3( 0, 2 ) = 3;
matrix2x3( 1, 0 ) = 4;
matrix2x3( 1, 1 ) = 5;
matrix2x3( 1, 2 ) = 6;
matrix2x3.Transpose();
Matrix matrix3x2( 3, 2 );
matrix3x2( 0, 0 ) = 1;
matrix3x2( 0, 1 ) = 4;
matrix3x2( 1, 0 ) = 2;
matrix3x2( 1, 1 ) = 5;
matrix3x2( 2, 0 ) = 3;
matrix3x2( 2, 1 ) = 6;
assert( matrix2x3 == matrix3x2 );
// Check matrix 3x3 inverse
Matrix matrix3x3( 3, 3 );
matrix3x3( 0, 0 ) = 2;
matrix3x3( 0, 1 ) = -1;
matrix3x3( 0, 2 ) = 3;
matrix3x3( 1, 0 ) = 1;
matrix3x3( 1, 1 ) = 6;
matrix3x3( 1, 2 ) = -4;
matrix3x3( 2, 0 ) = 5;
matrix3x3( 2, 1 ) = 0;
matrix3x3( 2, 2 ) = 8;
Matrix matrix3x3Inverse( 3, 3 );
Matrix3Inverse( matrix3x3, matrix3x3Inverse );
assert( (matrix3x3 * matrix3x3Inverse) == matrix3x3.Identity() );
// Check matrix 4x4 inverse
Matrix matrix4x4( 4, 4 );
matrix4x4( 0, 0 ) = 2;
matrix4x4( 0, 1 ) = 3;
matrix4x4( 0, 2 ) = 4;
matrix4x4( 0, 3 ) = 5;
matrix4x4( 1, 0 ) = 5;
matrix4x4( 1, 1 ) = 7;
matrix4x4( 1, 2 ) = 9;
matrix4x4( 1, 3 ) = 9;
matrix4x4( 2, 0 ) = 5;
matrix4x4( 2, 1 ) = 8;
matrix4x4( 2, 2 ) = 7;
matrix4x4( 2, 3 ) = 4;
matrix4x4( 3, 0 ) = 4;
matrix4x4( 3, 1 ) = 3;
matrix4x4( 3, 2 ) = 3;
matrix4x4( 3, 3 ) = 2;
Matrix matrix4x4Inverse( 4, 4 );
Matrix4Inverse( matrix4x4, matrix4x4Inverse );
Matrix matrix4x4Result( 4, 4 );
matrix4x4Result = matrix4x4 * matrix4x4Inverse;
assert( (matrix4x4 * matrix4x4Inverse) == matrix4x4.Identity() );
FUNCTION_FINISH;
}
AURSTATE CParticleSystem :: UpdateSystem( float frametime )
{
if( m_pEntity != NULL )
{
// don't update if the system is outside the player's PVS.
if( m_pEntity->curstate.messagenum != r_currentMessageNum )
{
// but always update rocket particles
if( !FBitSet( m_pEntity->curstate.effects, EF_NUKE_ROCKET ))
return AURORA_INVISIBLE;
}
// time-based particle system
if( m_fLifeTime != 0.0f )
{
enable = (m_fLifeTime >= RI.refdef.time) ? true : false;
}
else
{
enable = (m_pEntity->curstate.renderfx == kRenderFxAurora) ? true : false;
}
// check for contents to remove
if( m_iKillCondition == POINT_CONTENTS( m_pEntity->origin ))
{
m_pEntity = NULL;
enable = false;
}
}
else
{
enable = false;
}
if( m_pEntity != NULL )
{
Vector angles = m_pEntity->angles;
// get the system entity matrix
if( m_iEntAttachment && m_pEntity->model->type == mod_studio )
entityMatrix.FromVector( R_StudioAttachmentDir( m_pEntity, m_iEntAttachment - 1 ));
else entityMatrix = matrix3x3( angles );
}
if( m_pMainParticle == NULL )
{
if( enable )
{
CParticleType *pType = m_pMainType;
if( pType )
{
m_pMainParticle = pType->CreateParticle( this );
if( m_pMainParticle )
{
// first origin initialize
if( m_iEntAttachment && m_pEntity->model->type == mod_studio )
m_pMainParticle->origin = R_StudioAttachmentPos( m_pEntity, m_iEntAttachment - 1 );
else m_pMainParticle->origin = m_pEntity->origin;
m_pMainParticle->m_pEntity = m_pEntity;
m_pMainParticle->age_death = -1.0f; // never die
}
}
}
}
else if( !enable )
{
MarkForDeletion();
}
// last particle is died, allow to remove partsystem
if( !m_pEntity && !m_pActiveParticle )
return AURORA_REMOVE;
CParticle *pParticle = m_pActiveParticle;
CParticle *pLast = NULL;
while( pParticle )
{
if( UpdateParticle( pParticle, frametime ))
{
pLast = pParticle;
pParticle = pParticle->nextpart;
}
else
{
// deactivate it
if( pLast )
{
pLast->nextpart = pParticle->nextpart;
pParticle->nextpart = m_pFreeParticle;
m_pFreeParticle = pParticle;
pParticle = pLast->nextpart;
}
else
{
// deactivate the first CParticle in the list
m_pActiveParticle = pParticle->nextpart;
pParticle->nextpart = m_pFreeParticle;
m_pFreeParticle = pParticle;
pParticle = m_pActiveParticle;
}
}
}
return AURORA_DRAW;
}
bool PWscfFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv)
{
OBMol* pmol = pOb->CastAndClear<OBMol>();
if(pmol==NULL)
return false;
//Define some references so we can use the old parameter names
istream &ifs = *pConv->GetInStream();
char buffer[BUFF_SIZE], tag[BUFF_SIZE];
double x,y,z;
double alat = 1.0;
vector<string> vs;
matrix3x3 ortho;
int atomicNum;
OBUnitCell *cell = new OBUnitCell();
bool hasEnthalpy=false;
double enthalpy, pv;
pmol->BeginModify();
while (ifs.getline(buffer,BUFF_SIZE)) {
// Older version of pwscf may use this for alat
if (strstr(buffer, "lattice parameter (a_0)")) {
tokenize(vs, buffer);
alat = atof(vs.at(4).c_str());
}
// Newer versions will use this for alat instead
if (strstr(buffer, "lattice parameter (alat)")) {
tokenize(vs, buffer);
alat = atof(vs.at(4).c_str());
}
// Unit cell info
// Newer versions will also say "CELL_PARAMETERS" to complain that no
// units were specified
if (strstr(buffer, "CELL_PARAMETERS") &&
!strstr(buffer, "no units specified in CELL_PARAMETERS card")) {
// Discover units
double conv = 1.0;
tokenize(vs, buffer);
if (strstr(vs[1].c_str(), "alat")) {
conv = alat * BOHR_TO_ANGSTROM;
}
else if (strstr(vs[1].c_str(), "bohr")) {
conv = BOHR_TO_ANGSTROM;
}
// Add others if needed
double v11, v12, v13,
v21, v22, v23,
v31, v32, v33;
ifs.getline(buffer,BUFF_SIZE); // v1
tokenize(vs, buffer);
v11 = atof(vs.at(0).c_str()) * conv;
v12 = atof(vs.at(1).c_str()) * conv;
v13 = atof(vs.at(2).c_str()) * conv;
ifs.getline(buffer,BUFF_SIZE); // v2
tokenize(vs, buffer);
v21 = atof(vs.at(0).c_str()) * conv;
v22 = atof(vs.at(1).c_str()) * conv;
v23 = atof(vs.at(2).c_str()) * conv;
ifs.getline(buffer,BUFF_SIZE); // v3
tokenize(vs, buffer);
v31 = atof(vs.at(0).c_str()) * conv;
v32 = atof(vs.at(1).c_str()) * conv;
v33 = atof(vs.at(2).c_str()) * conv;
// Build unit cell
cell->SetData(vector3(v11,v12,v13),
vector3(v21,v22,v23),
vector3(v31,v32,v33));
}
// Unit cell info (for non-variable cell calcs)
if (strstr(buffer, "crystal axes: (cart. coord. in units of a_0)") ||
strstr(buffer, "crystal axes: (cart. coord. in units of alat)")) {
double conv = alat * BOHR_TO_ANGSTROM;
double v11, v12, v13,
v21, v22, v23,
v31, v32, v33;
ifs.getline(buffer,BUFF_SIZE); // v1
tokenize(vs, buffer);
v11 = atof(vs.at(3).c_str()) * conv;
v12 = atof(vs.at(4).c_str()) * conv;
v13 = atof(vs.at(5).c_str()) * conv;
ifs.getline(buffer,BUFF_SIZE); // v2
tokenize(vs, buffer);
v21 = atof(vs.at(3).c_str()) * conv;
v22 = atof(vs.at(4).c_str()) * conv;
v23 = atof(vs.at(5).c_str()) * conv;
ifs.getline(buffer,BUFF_SIZE); // v3
tokenize(vs, buffer);
v31 = atof(vs.at(3).c_str()) * conv;
v32 = atof(vs.at(4).c_str()) * conv;
v33 = atof(vs.at(5).c_str()) * conv;
// Build unit cell
cell->SetData(vector3(v11,v12,v13),
vector3(v21,v22,v23),
vector3(v31,v32,v33));
}
// Atoms info
if (strstr(buffer, "ATOMIC_POSITIONS")) {
// Clear old atoms from pmol
vector<OBAtom*> toDelete;
FOR_ATOMS_OF_MOL(a, *pmol)
toDelete.push_back(&*a);
for (size_t i = 0; i < toDelete.size(); i++)
pmol->DeleteAtom(toDelete.at(i));
// Discover units
matrix3x3 conv (1);
tokenize(vs, buffer);
if (strstr(vs[1].c_str(), "alat")) {
conv *= (alat * BOHR_TO_ANGSTROM);
}
else if (strstr(vs[1].c_str(), "crystal")) {
// Set to the zero matrix and test below.
conv = matrix3x3 (0.0);
}
// Add others if needed
// Load new atoms from molecule
ifs.getline(buffer,BUFF_SIZE); // First entry
tokenize(vs, buffer);
int size = vs.size();
while (size == 4) {
atomicNum = OBElements::GetAtomicNum(vs[0].c_str());
x = atof((char*)vs[1].c_str());
y = atof((char*)vs[2].c_str());
z = atof((char*)vs[3].c_str());
// Add atom
OBAtom *atom = pmol->NewAtom();
atom->SetAtomicNum(atomicNum);
vector3 coords (x,y,z);
if (conv.determinant() == 0.0) { // Fractional coords
atom->SetVector(cell->FractionalToCartesian(coords));
}
else {
atom->SetVector(conv * coords);
}
// Reset vars
ifs.getline(buffer,BUFF_SIZE); // First entry
tokenize(vs, buffer);
size = vs.size();
}
}
// Free energy
if (strstr(buffer, "Final energy =")) {
tokenize(vs, buffer);
pmol->SetEnergy(atof(vs[3].c_str()) * RYDBERG_TO_KCAL_PER_MOL);
}
// H - PV = U energy
if (strstr(buffer, "! total energy =")) {
tokenize(vs, buffer);
pmol->SetEnergy(atof(vs[4].c_str()) * RYDBERG_TO_KCAL_PER_MOL);
}
// Enthalphy
if (strstr(buffer, "Final enthalpy =")) {
tokenize(vs, buffer);
hasEnthalpy = true;
enthalpy = atof(vs.at(3).c_str()) * RYDBERG_TO_KCAL_PER_MOL;
pv = enthalpy - pmol->GetEnergy();
}
}
// set final unit cell
pmol->SetData(cell);
// Set enthalpy
if (hasEnthalpy) {
OBPairData *enthalpyPD = new OBPairData();
OBPairData *enthalpyPD_pv = new OBPairData();
OBPairData *enthalpyPD_eV = new OBPairData();
OBPairData *enthalpyPD_pv_eV = new OBPairData();
enthalpyPD->SetAttribute("Enthalpy (kcal/mol)");
enthalpyPD_pv->SetAttribute("Enthalpy PV term (kcal/mol)");
enthalpyPD_eV->SetAttribute("Enthalpy (eV)");
enthalpyPD_pv_eV->SetAttribute("Enthalpy PV term (eV)");
double en_kcal_per_mole = enthalpy;
double pv_kcal_per_mole = pv;
double en_eV = enthalpy / EV_TO_KCAL_PER_MOL;
double pv_eV = pv / EV_TO_KCAL_PER_MOL;
snprintf(tag, BUFF_SIZE, "%f", en_kcal_per_mole);
enthalpyPD->SetValue(tag);
snprintf(tag, BUFF_SIZE, "%f", pv_kcal_per_mole);
enthalpyPD_pv->SetValue(tag);
snprintf(tag, BUFF_SIZE, "%f", en_eV);
enthalpyPD_eV->SetValue(tag);
snprintf(tag, BUFF_SIZE, "%f", pv_eV);
enthalpyPD_pv_eV->SetValue(tag);
pmol->SetData(enthalpyPD);
pmol->SetData(enthalpyPD_pv);
pmol->SetData(enthalpyPD_eV);
pmol->SetData(enthalpyPD_pv_eV);
}
pmol->EndModify();
return true;
}