void
formulaFromSMILES( const char * smiles )
{
std::ofstream of( "output.txt" );
of << "formulaFromSMILES(" << smiles << ")" << std::endl;
if ( auto mol = std::unique_ptr< RDKit::ROMol >( RDKit::SmilesToMol( smiles, 0, false ) ) ) {
mol->updatePropertyCache( false );
auto formula = RDKit::Descriptors::calcMolFormula( *mol, true, false );
of << "formula: " << formula << std::endl;
WSPutString( stdlink, formula.c_str() );
}
}
void getmatrix(int bw, double alpha, double beta, double kappa, double tau,
fftw_complex * gamma, double dt, fftw_complex *matrix, fftw_complex *matrix1)
{
int l;
init_and_openlink();
WSPutFunction( lp, "EnterTextPacket", 1L);
WSPutString(lp,"Get[\"src/matrix.m\"]");
WSEndPacket(lp);
for(l = 0; l<bw; l++)
{
WSPutFunction( lp, "EvaluatePacket", 1L);{
WSPutFunction( lp, "matrix", 7L);{
WSPutInteger( lp, l);
WSPutReal64( lp, alpha);
WSPutReal64( lp, beta);
WSPutReal64( lp, kappa);
WSPutReal64( lp, tau);
WSPutReal64( lp, dt*gamma[0][0]);
WSPutReal64( lp, dt*gamma[0][1]);
}}WSEndPacket( lp);
skip_packets(lp);
double * data;
int *dims;
char **heads;
int d;
WSGetReal64Array(lp, &data,&dims,&heads,&d);
memcpy(matrix+totalCoeffs_so3(l),data,sizeof(fftw_complex)*(2*l+1)*(2*l+1));
WSReleaseReal64Array(lp,data,dims,heads,d);
}
for(l = 0; l<bw; l++)
{
WSPutFunction( lp, "EvaluatePacket", 1L);
WSPutFunction( lp, "matrix", 7L);
WSPutInteger( lp, l);
WSPutReal64( lp, alpha);
WSPutReal64( lp, beta);
WSPutReal64( lp, kappa);
WSPutReal64( lp, tau);
WSPutReal64( lp, dt*gamma[1][0]);
WSPutReal64( lp, dt*gamma[1][1]);
WSEndPacket( lp);
skip_packets(lp);
double * data;
int *dims;
char **heads;
int d;
WSGetReal64Array(lp, &data,&dims,&heads,&d);
memcpy(matrix1+totalCoeffs_so3(l),data,sizeof(fftw_complex)*(2*l+1)*(2*l+1));
WSReleaseReal64Array(lp,data,dims,heads,d);
}
WSPutFunction( lp, "Exit", 0L);
return;
}
void
standardFormula( const char * formula )
{
auto result = adcontrols::ChemicalFormula::standardFormula( formula );
WSPutString( stdlink, result.c_str() );
}
