double Callback_Eval_Gradient(unsigned n, const double *x, double *grad, void *my_func_data)
{
memcpy(Para_List, x, sizeof(double)*n);
if(grad) {
CalGradient(grad); //gradient will be assigned into objGrad automatically
}
else {
Distribute_Torsion_Parameters();
Assign_Torsion_Parameters();
Cal_E_MM_Rotamer();
CalObjectiveFunction((double*)x, 0);
}
Iteration++;
if(ProgID==0) {
fprintf(fFitting, "Iteration %4d Chi^2 = %.8lf Chi^2(1D) = %.8lf Chi^2(rotamer) = %.8lf\n",
Iteration, Chi_SQ, Chi_SQ_1D, Chi_SQ_Rotamer);
fflush(fFitting);
}
if(Chi_SQ < Chi_SQ_Min_Global) {
Save_Parameters();
memcpy(Para_Best, Para_List, sizeof(double)*n);
Chi_SQ_Min_Global = Chi_SQ;
printf("Iteration %d : ", Iteration );
for(int i=0; i<n; i++ ) { printf("%f ", Para_Best[i]); }
printf(" : %f\n", Chi_SQ );
}
if(Chi_SQ < Chi_SQ_Min) {
Chi_SQ_Min = Chi_SQ;
if(Chi_SQ + 2.0E-5 > Chi_SQ_Min) {
FailCount++;
}
else {
FailCount = 0;
}
}
else {
FailCount++;
if(FailCount > 6) { // cannot make further progress
printf("Terminating..\n");
nlopt_force_stop(opt); // terminate the optimization
}
}
return Chi_SQ;
}
void Read_Parameters(char szName[])
{
FILE *fIn;
fIn = fopen(szName, "r");
for(int i=0; i<n_Para; i++) {
fscanf(fIn, "%lf", &(Para_List[i]));
}
fclose(fIn);
Distribute_Torsion_Parameters();
Assign_Torsion_Parameters();
Cal_E_MM_Scaned();
Cal_E_MM_Rotamer();
Output_1D_QM_MM();
}
void CalGradient(double Grad_List[])
{
int i, nAtom;
double Para_Save[N_PARA_MAX], Delta_Para_List[N_PARA_MAX];
double f_Left, f_Right;
nAtom = Mol_ESP.nAtom;
for(i=0; i<n_Para; i++) {
Para_Save[i] = Para_List[i]; //save current parameters
Delta_Para_List[i] = DELTA_PARA;
}
Delta_Para_List[n_Para - 1] *= E_Shift_0;
Distribute_Torsion_Parameters();
Assign_Torsion_Parameters();
Cal_E_MM_Rotamer(); // do full optimization from the original coordinates once
for(i=0; i<n_Para; i++) {
if(Is_Para_Fixed[i] == 0) {
Para_List[i] = Para_Save[i] - Delta_Para_List[i];
f_Left = CalObjectiveFunction(Para_List, 0);
Para_List[i] = Para_Save[i] + Delta_Para_List[i];
f_Right = CalObjectiveFunction(Para_List, 0);
Grad_List[i] = (f_Right-f_Left)/(2.0*Delta_Para_List[i]);
Para_List[i] = Para_Save[i]; //restore save (correct) parameter
}
else {
Grad_List[i] = 0.0;
}
}
CalObjectiveFunction(Para_List, 0);
return;
}
double Optimize_Torsion_Parameters(void)
{
double lb[N_PARA_MAX], ub[N_PARA_MAX];
double Chi_SQ;
int i, j, Pos;
n_Para = 10*n_Phi + 1;
memset(Is_Para_Fixed, 0, sizeof(int)*n_Para);
// memset(lb, 0, sizeof(double)*n_Para);
lb[n_Phi*10] = -HUGE_VAL;
for(i=0; i<n_Phi; i++) {
Pos = 10*i;
for(j=0; j<10; j+=2) { // ten parameters
lb[Pos+j] = -15.0;
ub[Pos+j] = 15.0;
}
for(j=1; j<10; j+=2) { // ten parameters
lb[Pos+j] = -M_PI;
ub[Pos+j] = +M_PI;
}
}
ub[n_Phi*10] = HUGE_VAL;
opt = nlopt_create(NLOPT_LN_COBYLA, n_Para);
nlopt_set_lower_bounds(opt, lb);
nlopt_set_upper_bounds(opt, ub);
nlopt_set_min_objective(opt, Callback_Eval_Gradient, NULL);
nlopt_set_xtol_rel(opt, 1e-6);
Collect_Torsion_Parameters();
Assign_Torsion_Parameters();
Cal_E_MM_Scaned();
Cal_E_MM_Rotamer();
Para_List[n_Phi*10] = E_Scan_QM_Mean-E_Scan_MM_Mean; // energy shift
E_Shift_0 = fabs(E_Scan_QM_Mean-E_Scan_MM_Mean);
for(i=0; i<n_Phi; i++) {
Pos = 10*i;
for(j=1; j<10; j+=2) { // the phase is fixed
Is_Para_Fixed[Pos+j] = 1;
}
}
Read_Parameters("saved-para.dat");
Chi_SQ_Min = 1.0E100;
memcpy(Para_Best, Para_List, sizeof(double)*n_Para);
Chi_SQ = CalObjectiveFunction(Para_List, 0);
if(ProgID == 0) {
fprintf(fFitting, "Iteration %4d Chi^2 = %.8lf Chi^2(1D) = %.8lf Chi^2(rotamer) = %.8lf\n",
0, Chi_SQ, Chi_SQ_1D, Chi_SQ_Rotamer);
fflush(fFitting);
}
FailCount = 0;
int ret= nlopt_optimize(opt, Para_List, &Chi_SQ);
if (ret < 0) {
printf("nlopt failed! :%d\n", ret);
}
else {
printf("Chi_SQ_min = %lf Chi_SQ = %lf\n", Chi_SQ_Min, Chi_SQ);
}
memcpy(Para_List, Para_Best, sizeof(double)*n_Para);
CalObjectiveFunction(Para_List, 1);
nlopt_destroy(opt);
return Chi_SQ_Min;
}
int main(int argc, char **argv)
{
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);
}
strcpy(szName_Conf_File, argv[1]);
ReadConfFile(szName_Conf_File);
// 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();
// Read_Tor_Para_1D_Fitting();
// Assign_Torsion_Parameters();
// Read_1D_Scan_QM_Data();
// Cal_E_MM_Scaned();
Cal_E_MM_Rotamer();
Output_Rotamer_QM_MM();
// 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;
}
