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; }
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; }