void Cal_E_MM_Scaned(void)
{
int i, j, nAtom, Count=0;
double E_Min_Local_QM;
E_Scan_MM_Mean = 0.0;
E_Scan_QM_Mean = 0.0;
nAtom = Mol_ESP.nAtom;
for(i=0; i<n_Phi; i++) {
E_Min_Local_QM = 1.0E100;
for(j=0; j<nScan_List[i]; j++) {
if(E_Scan_QM[i][j] < E_Min_Local_QM) { // to find the lowest QM energy
E_Min_Local_QM = E_Scan_QM[i][j];
}
}
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);
if( E_Scan_QM[i][j] < (E_Min_Local_QM+6.0) ) { // skip configuration with much higher energies
E_Scan_QM_Mean += E_Scan_QM[i][j];
E_Scan_MM_Mean += E_Scan_MM[i][j];
Count ++;
}
}
}
E_Scan_QM_Mean /= Count;
E_Scan_MM_Mean /= Count;
}
double func_Geo_Opt_Constraint(unsigned n, const double *x, double *grad, void *my_func_data)
{
int i, iPos, nAtom;
double E_Total, *gx, *gy, *gz, *xx, *yy, *zz;
CMol* pMol;
pMol = (CMol*)my_func_data;
nAtom = pMol->nAtom;
gx = pMol->grad_x;
gy = pMol->grad_y;
gz = pMol->grad_z;
xx = pMol->x;
yy = pMol->y;
zz = pMol->z;
if(grad) {
Iter_Opt_Constrained ++;
for(i=0; i<nAtom; i++) { // update the coordinate
iPos = 3*i;
xx[i] = x[iPos ];
yy[i] = x[iPos+1];
zz[i] = x[iPos+2];
}
E_Total = pMol->Cal_E(0);
for(i=0; i<nAtom; i++) { // get the gradient
iPos = 3*i;
grad[iPos ] = gx[i];
grad[iPos+1] = gy[i];
grad[iPos+2] = gz[i];
}
}
else {
E_Total = pMol->Cal_E(0);
}
// printf( "TT: %f\n", E_Total );
return E_Total;
}
void Output_1D_QM_MM(void)
{
FILE *fOut;
char szName[256];
int i, j, nAtom;
double E_Min_1D_QM, E_Min_1D_MM_Mean, E_Min_1D_QM_Mean, E_Min_1D_QM_MM_Shift, Weight_Sum;
if(ProgID != 0) {
return;
}
nAtom = Mol_ESP.nAtom;
for(i=0; i<n_Phi; i++) {
sprintf(szName, "1d-qm-mm-%d.dat", i+1);
fOut = fopen(szName, "w");
E_Min_1D_QM = 1.0E100;
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);
if(E_Min_1D_QM > E_Scan_QM[i][j]) {
E_Min_1D_QM = E_Scan_QM[i][j];
}
}
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++) {
fprintf(fOut, "%.1lf %.5lf %.5lf\n", Phi_Scan_List[i][j], E_Scan_QM[i][j]-E_Min_1D_QM, E_Scan_MM[i][j]+E_Min_1D_QM_MM_Shift-E_Min_1D_QM); // the relative 1D energy
}
fclose(fOut);
}
}
void MM_Fixed_1D_Scan(void)
{
int i, Phi, Count;
RestoreCoordinates();
for(i=0; i<n_Phi; i++) {
Mol.QueryDihedral(IdxDihSelect[i]);
Mol.Edit_Dihedral(IdxDihSelect[i], Phi_To_Set[i]);
}
Count = 0;
for(Phi=-180; Phi<=180; Phi+=BIN_SIZE) { // 1D scan for this rotamer
Phi_To_Set[Active_Phi] = Phi*1.0;
Mol.QueryDihedral(IdxDihSelect[Active_Phi]);
Mol.Edit_Dihedral(IdxDihSelect[Active_Phi], Phi_To_Set[Active_Phi]);
E_Phi[Count] = Mol.Cal_E(0);
Count++;
}
return;
}
void Extract_Coord_E(char szName[], int Idx_Phi, int Idx_Part)
{
FILE *fIn, *fOut;
int i, nAtom, ToRead=1, ReadItem, n_Rec=0;
char szOutput[256], szErrorMsg[256], szLine[256], *ReadLine, szTag[256], ErrorMsg[256];
double E_QM, E_MM, Phi, Phi_Set, x_Save[MAX_ATOM], y_Save[MAX_ATOM], z_Save[MAX_ATOM];
nAtom = Mol.nAtom;
memcpy(x_Save, Mol.x, sizeof(double)*nAtom);
memcpy(y_Save, Mol.y, sizeof(double)*nAtom);
memcpy(z_Save, Mol.z, sizeof(double)*nAtom);
sprintf(szOutput, "tor-1D-idx-%d.dat", Idx_Phi+1);
fOut = fopen(szOutput, "a+");
fseek(fOut, 0, SEEK_END);
fIn = fopen(szName, "r");
if(fIn == NULL) {
sprintf(szErrorMsg, "Fail to open %s\nQuit\n", szName);
Quit_With_Error_Msg(szErrorMsg);
}
while(ToRead) {
if(feof(fIn)) {
break;
}
ReadLine = fgets(szLine, 256, fIn);
if(ReadLine == NULL) {
break;
}
else {
// if(FindString(szLine, " Center Atomic Atomic")>=0) { // to extract the coordinate
// Skip_N_Line(fIn, szName, 2);
// if(FindString(szLine, " Input orientation:")>=0) { // to extract the coordinate
if(FindString(szLine, " orientation:")>=0) { // to extract the coordinate
Skip_N_Line(fIn, szName, 4);
for(i=0; i<nAtom; i++) {
ReadLine = fgets(szLine, 256, fIn);
if(ReadLine == NULL) {
break;
}
ReadItem = sscanf(szLine+31, "%lf %lf %lf", &(Mol.x[i]), &(Mol.y[i]), &(Mol.z[i]));
if(ReadItem != 3) {
ToRead = 0;
break;
}
}
}
else if( (FindString(szLine, " SCF Done: ")>=0) && (QM_Level == QM_LEVEL_HF) ) { // HF
E_QM = Get_Energy(szLine);
}
else if( (FindString(szLine, "EUMP2 =")>=0) && (QM_Level == QM_LEVEL_MP2) ) {
E_QM = Get_Energy(szLine+27);
}
else if(FindString(szLine, " Optimization completed")>=0) {
sprintf(szTag, " D(%d,%d,%d,%d)", DihList[Idx_Phi][0]+1, DihList[Idx_Phi][1]+1, DihList[Idx_Phi][2]+1, DihList[Idx_Phi][3]+1);
To_Find_Tag(fIn, szName, szTag, szLine);
ReadItem = sscanf(szLine+28, "%lf", &Phi_Set); // previous, modredundant
if(ReadItem != 1) {
sprintf(ErrorMsg, "Error in extracting the dihedral.\n%s\nQuit\n", szLine);
Quit_With_Error_Msg(ErrorMsg);
}
Phi = Mol.QueryDihedral(IdxDihSelect[Idx_Phi]);
E_MM = Mol.Cal_E(0);
fprintf(fOut, "E_Scan %.13E %.13E Phi %.1lf\n", E_QM, E_MM, Phi);
fprintf(fOut, "Coordinate\n");
for(i=0; i<nAtom; i++) {
fprintf(fOut, "%12.6lf %12.6lf %12.6lf\n", Mol.x[i], Mol.y[i], Mol.z[i]);
}
n_Rec++;
}
}
}
fclose(fOut);
fclose(fIn);
memcpy(Mol.x, x_Save, sizeof(double)*nAtom);
memcpy(Mol.y, y_Save, sizeof(double)*nAtom);
memcpy(Mol.z, z_Save, sizeof(double)*nAtom);
}
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;
}
void Cal_E_MM_QM_Diff(int Idx)
{
FILE *fIn, *fOut;
char szName[256], szLine[256], *ReadLine, szTmp[256], ErrorMsg[256];
double E_QM_Min, E_MM_Min, E_MM_Read, E_MM_Cal;
double Para_k_Dih_Save[6], Para_phi_Dih_Save[6];
double x_Save[MAX_NUM_ATOM], y_Save[MAX_NUM_ATOM], z_Save[MAX_NUM_ATOM];
int i, j, ReadItem, nAtom;
memcpy(Para_k_Dih_Save, Mol_ESP.Para_k_Dih[IdxDihSelect[Idx]]+1, sizeof(double)*6);
memcpy(Para_phi_Dih_Save, Mol_ESP.Para_phi[IdxDihSelect[Idx]]+1, sizeof(double)*6);
memset(Mol_ESP.Para_k_Dih[IdxDihSelect[Idx]]+1, 0, sizeof(double)*6); // turn of this dihedral
memset(Mol_ESP.Para_phi[IdxDihSelect[Idx]]+1, 0, sizeof(double)*6);
sprintf(szName, "tor-1D-idx-%d.dat", Idx+1);
fIn = fopen(szName, "r");
if(fIn == NULL) {
sprintf(ErrorMsg, "Fail to open file: %s\nQuit\n", szName);
printf("%s", ErrorMsg);
Quit_With_Error_Msg(ErrorMsg);
}
sprintf(szName, "mm-tor-1D-idx-%d.dat", Idx+1); // the one with optimized geometry in MM force field
fOut = fopen(szName, "w");
nAtom = Mol_ESP.nAtom;
nScan = 0;
while(1) {
if(feof(fIn)) {
break;
}
ReadLine = fgets(szLine, 256, fIn);
if(ReadLine == NULL) {
break;
}
if(strncmp(szLine, "E_Scan", 6)==0) {
ReadItem = sscanf(szLine, "%s %lf %lf %s %lf", szTmp, &(E_QM_Scaned[nScan]), &E_MM_Read, szTmp, &(Phi_Scaned[nScan]));
if(ReadItem != 5) {
sprintf(ErrorMsg, "Error in reading file: %s\nQuit\n", szName);
Quit_With_Error_Msg(ErrorMsg);
}
ReadLine = fgets(szLine, 256, fIn); // skip one line, "Coordinate"
for(i=0; i<nAtom; i++) { // read one snapshot
ReadLine = fgets(szLine, 256, fIn);
ReadItem = sscanf(szLine, "%lf %lf %lf", &(Mol_ESP.x[i]), &(Mol_ESP.y[i]), &(Mol_ESP.z[i]));
}
E_MM_Cal = Mol_ESP.Cal_E(0); // the nergy without optimization and dihedral term is turned off
To_Setup_All_Dihedral_Constraint();
E_MM_Scaned[nScan] = Geoometry_Optimization_With_Constraint(&Mol_ESP); // do restrained geometry optimizatio. soft restraint on all dihedrals. Rigid restraints on soft dihedrals
if(E_MM_Scaned[nScan] > (1.0E3+E_MM_Cal)) { // not a valid configuration. Something wrong in the constrained optimization
printf(" Bad configuration: %d %f %f\n", nScan, E_MM_Scaned[nScan], E_MM_Cal );
continue;
}
memcpy(x_Save, Mol_ESP.x, sizeof(double)*nAtom);
memcpy(y_Save, Mol_ESP.y, sizeof(double)*nAtom);
memcpy(z_Save, Mol_ESP.z, sizeof(double)*nAtom);
fprintf(fOut, "E_Scan %.13E %.13E Phi %.1lf\n", E_QM_Scaned[nScan], E_MM_Scaned[nScan], Phi_Scaned[nScan]);
fprintf(fOut, "Coordinate\n");
for(j=0; j<nAtom; j++) {
fprintf(fOut, "%14.6lf%14.6lf%14.6lf\n", x_Save[j], y_Save[j], z_Save[j]);
}
// fprintf(fOut, "%.1lf %.6lf %.6lf %.6lf\n", Phi_Scaned[i], E_QM_Scaned[i], E_MM_Scaned[i], E_QM_Scaned[i] - E_MM_Scaned[i]);
nScan++;
}
}
fclose(fOut);
fclose(fIn);
E_QM_Min = E_MM_Min = 1.0E100;
for(i=0; i<nScan; i++) {
if(E_QM_Min > E_QM_Scaned[i]) {
E_QM_Min = E_QM_Scaned[i];
}
if(E_MM_Min > E_MM_Scaned[i]) {
E_MM_Min = E_MM_Scaned[i];
}
}
for(i=0; i<nScan; i++) {
E_QM_Scaned[i] = (E_QM_Scaned[i]-E_QM_Min)*HARTREE_To_KCAL;
E_MM_Scaned[i] -= E_MM_Min;
E_QM_MM_Diff[i] = E_QM_Scaned[i]-E_MM_Scaned[i];
if(E_MM_Scaned[i] > 60.0) { // an unusual large MM energy
w_Point[i] = 0.0;
}
else {
w_Point[i] = 1.0;
}
}
printf(" There are %d conformers\n", nScan );
for(i=0;i<nScan;i++) {
printf("%5d %8.3f %8.3f %8.3f %8.3f %d\n", i, Phi_Scaned[i], E_QM_Scaned[i], E_MM_Scaned[i], E_QM_MM_Diff[i], w_Point[i]==1.0 );
}
/*
sprintf(szName, "qm-mm-diff-%d.dat", Idx+1);
fOut = fopen(szName, "w");
for(i=0; i<nScan; i++) {
E_QM_Scaned[i] = (E_QM_Scaned[i]-E_QM_Min)*HARTREE_To_KCAL;
E_MM_Scaned[i] -= E_MM_Min;
fprintf(fOut, "%.1lf %.6lf %.6lf\n", Phi_Scaned[i], E_QM_Scaned[i], E_QM_Scaned[i]-E_MM_Scaned[i]);
// fprintf(fOut, "%.1lf %.12e %.6lf %.6lf\n", Phi_Scaned[i], E_QM_Scaned[i]);
// fprintf(fOut, "%.1lf %.6lf %.6lf %.6lf\n", Phi_Scaned[i], E_QM_Scaned[i], E_MM_Scaned[i], E_QM_Scaned[i] - E_MM_Scaned[i]);
}
fclose(fOut);
*/
memcpy(Mol_ESP.Para_k_Dih[IdxDihSelect[Idx]]+1, Para_k_Dih_Save, sizeof(double)*6);
memcpy(Mol_ESP.Para_phi[IdxDihSelect[Idx]]+1, Para_phi_Dih_Save, sizeof(double)*6);
}