Exemplos de Read_Rtf_File em C++ (Cpp)

Exemplo n.º 1

Arquivo: 1d-org.cpp Projeto: mj-harvey/gaamp-local

int main(int argc, char **argv)
{
	int i;
	char ErrorMsg[256];

	fFile_Run_Log = fopen(szName_Run_Log, "w");
	if(fFile_Run_Log==NULL)	{
		sprintf(ErrorMsg, "Fail to create the log file.\n\n");
		Quit_With_Error_Msg(ErrorMsg);
	}

	ForceField.ReadForceField("org-mol.prm");
//	ForceField.ReadForceField("mol.prm");
	
	Mol_ESP.ReadPSF("org-mol.xpsf", 0);
//	Mol_ESP.ReadPSF("mol.xpsf", 0);
	Read_Rtf_File();
	
	strcpy(Mol_ESP.MolName, Mol_ESP.ResName[0]);
	Mol_ESP.AssignForceFieldParameters(&ForceField);

	Read_Soft_DihedralList();

	Mol_ESP.Is_Phi_Psi_Constrained = 0;
	Mol_ESP.E_CMap_On = 0;

//	i = 3;
	for(i=0; i<n_Phi; i++)	{
		Cal_E_MM_QM_Diff(i);
		Fit_Torsion_Parameters(i);
	}

	fflush(fFile_Run_Log);
	

	fclose(fFile_Run_Log);
	return 0;
}

Exemplo n.º 2

Arquivo: 1d_rotamer_fitting.cpp Projeto: salotz/htmd

int main(int argc, char **argv)
{
	char ErrorMsg[256];

  timebomb();

	fFile_Run_Log = fopen(szName_Run_Log, "w");
	if(fFile_Run_Log==NULL)	{
		sprintf(ErrorMsg, "Fail to create the log file.\n\n");
		Quit_With_Error_Msg(ErrorMsg);
	}

	strcpy(szName_Conf_File, argv[1]);
	ReadConfFile(szName_Conf_File);

//eliot	MPI_Init(&argc, &argv);
//	MPI_Comm_rank(MPI_COMM_WORLD, &ProgID);
//	MPI_Comm_size(MPI_COMM_WORLD, &nProc);
	

	ForceField.ReadForceField(szName_Force_Field);
	
	Mol_ESP.ReadPSF(szName_XPSF, 0);
	Read_Rtf_File();
	
	strcpy(Mol_ESP.MolName, Mol_ESP.ResName[0]);
	Mol_ESP.AssignForceFieldParameters(&ForceField);

	Read_Soft_DihedralList();

	Mol_ESP.Is_Phi_Psi_Constrained = 0;
	Mol_ESP.E_CMap_On = 0;

	Read_QM_Rotamer_Data();

  if( nRotamer == 0 ) {
    printf("No rotamers found. The should be at least one in all-rotamer.dat. Something has gone wrong in the previous step\n" );
		exit(0);
  }

	Read_Tor_Para_1D_Fitting();
	Assign_Torsion_Parameters();

	Read_1D_Scan_QM_Data();

//	Cal_E_MM_Scaned();
//	Cal_E_MM_Rotamer();

	fFitting = fopen("fitting.dat", "w");
	Fitting_Torsion_Parameters();
	fclose(fFitting);

//	FILE *fOut;
//	fOut = fopen("rotamer-E.dat", "w");
//	for(i=0; i<nRotamer; i++)	{
//		fprintf(fOut, "%d %lf %lf %lf\n", i+1, E_Rotamer_QM[i], E_Rotamer_MM[i], rmsd_Rotamer[i]);
//	}
//	fclose(fOut);

//	Cal_E_MM_QM_Diff(7);
	
//	for(i=0; i<n_Phi; i++)	{
//		Cal_E_MM_QM_Diff(i);
//	}

//	Fit_Torsion_Parameters(7);

//	fPara = fopen("torsion-para.dat", "w");
//	for(i=0; i<n_Phi; i++)	{
//		Fit_Torsion_Parameters(i);
//	}
//	fclose(fPara);


//	Geoometry_Optimization_With_Constraint(&Mol_ESP);

	fflush(fFile_Run_Log);
	

	fclose(fFile_Run_Log);

//	MPI_Finalize();
	
	return 0;
}