double CalObjectiveFunction(double Para_List[], int Get_E_Rotamer)
{
int i, j, nAtom, time_1, time_2;
double d_E, E_Shift, w_1D;
double Chi_SQ_Rotamer_Local;
double E_Rotamer_MM_Local[MAX_ROTAMER];
double E_Min_1D_MM_Mean, E_Min_1D_QM_Mean, E_Min_1D_QM_MM_Shift, Weight_Sum;
Chi_SQ = Chi_SQ_1D = Chi_SQ_Rotamer = 0.0;
Chi_SQ_Rotamer_Local = 0.0;
w_1D = 1.0 - w_Rotamer;
time_1 = time(NULL);
Distribute_Torsion_Parameters();
Assign_Torsion_Parameters();
E_Shift = Para_List[10*n_Phi];
nAtom = Mol_ESP.nAtom;
for(i=0; i<n_Phi; i++) {
for(j=0; j<nScan_List[i]; j++) {
memcpy(Mol_ESP.x, x_Scan_list[i][j], sizeof(double)*nAtom);
memcpy(Mol_ESP.y, y_Scan_list[i][j], sizeof(double)*nAtom);
memcpy(Mol_ESP.z, z_Scan_list[i][j], sizeof(double)*nAtom);
E_Scan_MM[i][j] = Mol_ESP.Cal_E(0);
}
E_Min_1D_MM_Mean = E_Min_1D_QM_Mean = 0.0;
Weight_Sum = 0.0;
for(j=0; j<nScan_List[i]; j++) {
Weight_Sum += w_Scan_List[i][j];
E_Min_1D_MM_Mean += (w_Scan_List[i][j] * E_Scan_MM[i][j] );
E_Min_1D_QM_Mean += (w_Scan_List[i][j] * E_Scan_QM[i][j] );
}
E_Min_1D_QM_MM_Shift = (E_Min_1D_QM_Mean - E_Min_1D_MM_Mean)/Weight_Sum;
for(j=0; j<nScan_List[i]; j++) {
d_E = (E_Scan_QM[i][j] - E_Scan_MM[i][j] - E_Min_1D_QM_MM_Shift); // fit the relative 1D energy profile
Chi_SQ_1D += (d_E*d_E*w_Scan_List[i][j]);
}
}
Chi_SQ_1D *= (w_1D/w_Scan_Sum);
for(i=0; i<nRotamer; i++) {
E_Rotamer_MM[i] = E_Rotamer_MM_Local[i] = 0.0;
if(i%nProc != ProgID) { //only proceed when i%nProc == ProgID, do job decomposition
continue;
}
memcpy(Mol_ESP.x, x_Rotamer_Opt[i], sizeof(double)*nAtom);
memcpy(Mol_ESP.y, y_Rotamer_Opt[i], sizeof(double)*nAtom);
memcpy(Mol_ESP.z, z_Rotamer_Opt[i], sizeof(double)*nAtom);
Mol_ESP.FullGeometryOptimization_LBFGS_step(1);
E_Rotamer_MM_Local[i] = Mol_ESP.Cal_E(0);
d_E = E_Rotamer_QM[i] - E_Rotamer_MM_Local[i] - E_Shift;
Chi_SQ_Rotamer_Local += (d_E*d_E*w_rotamer_List[i]);
}
if(Get_E_Rotamer) {
//eliot (from Matt Harvey)
for( int i = 0 ; i < nRotamer; i++ ) { E_Rotamer_MM[i] += E_Rotamer_MM_Local[i]; }
Chi_SQ_Rotamer = Chi_SQ_Rotamer_Local;
//eliot MPI_Allreduce(E_Rotamer_MM_Local, E_Rotamer_MM, nRotamer, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
}
//eliot MPI_Allreduce(&Chi_SQ_Rotamer_Local, &Chi_SQ_Rotamer, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD);
// MPI_Bcast(&Chi_SQ_Rotamer, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD);
printf(" w_rotamer_Sum = %f\n", w_rotamer_Sum );
Chi_SQ_Rotamer *= (w_Rotamer/w_rotamer_Sum);
Chi_SQ = Chi_SQ_1D + Chi_SQ_Rotamer;
// MPI_Barrier(MPI_COMM_WORLD);
// printf("%lf\n", Chi_SQ);
// MPI_Finalize();
time_2 = time(NULL);
/*
if(ProgID == 0) {
FILE *fOut;
fOut = fopen("time-rec.txt", "a+");
fseek(fOut, 0, SEEK_END);
fprintf(fOut, "%d\n", time_2-time_1);
fclose(fOut);
}
*/
printf("Chi_SQ=%f\n", Chi_SQ );
return Chi_SQ;
}
