void revert_parameters(system_t *system, param_g *params) {
params->alpha = params->last_alpha;
param_t *param_ptr;
for (param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
param_ptr->charge = param_ptr->last_charge;
param_ptr->epsilon = param_ptr->last_epsilon;
param_ptr->sigma = param_ptr->last_sigma;
param_ptr->omega = param_ptr->last_omega;
param_ptr->pol = param_ptr->last_pol;
param_ptr->c6 = param_ptr->last_c6;
param_ptr->c8 = param_ptr->last_c8;
param_ptr->c10 = param_ptr->last_c10;
// the dr parameter cannot be reassigned, but rather has to be "undone"
param_ptr->dr = -param_ptr->dr;
}
// Apply
surface_dimer_parameters(system, params);
return;
}
/* fit potential energy parameters via simulated annealing */
int surface_fit(system_t *system) {
//override default values if specified in input file
double temperature = ((system->fit_start_temp ) ? system->fit_start_temp : TEMPERATURE );
double max_energy = ((system->fit_max_energy ) ? system->fit_max_energy : MAX_ENERGY );
double schedule = ((system->fit_schedule ) ? system->fit_schedule : SCHEDULE );
//used only if qshift is on
double quadrupole=0;
int i, j, // generic counters
nCurves, // number of curves to fit against
nPoints, // number of points in each curve
nSteps;
double *r_input=0; // Master list of r-values
curveData_t *curve=0; // Array to hold curve point data
param_t *param_ptr;
param_g *params;
double r_min, r_max, r_inc;
double current_error, last_error, global_minimum;
qshiftData_t * qshiftData = NULL; //used only with qshift
// ee_local variables
int a = 0;
int globalFound = 0;
double oldGlobal = 0;
double initEps[2];
double initSig[2];
double globalEps[2];
double globalSig[2];
// Record number of curves for convenient reference
nCurves = system->fit_input_list.data.count;
// Read the curve data from the input files into a local array
curve = readFitInputFiles( system, nCurves );
if(!curve) {
error( "SURFACE: An error occurred while reading the surface-fit input files.\n" );
return (-1);
}
// Record number of points in each curve, for convenient reference
nPoints = curve[0].nPoints;
// Make a master list of R-values
r_input = curve[0].r;
curve[0].r = 0;
// Free the memory used by all the remaining lists (i.e. all lists
// other than the one whose address was just transferred).
for( i=1; i<nCurves; i++ )
free(curve[i].r);
// Allocate memory for the output and global arrays
if ( -1 == alloc_curves ( nCurves, nPoints, curve ) ) {
free(r_input);
return -1;
}
// Determine Independent Domain
//////////////////////////////////
r_min = r_input[0];
r_max = r_input[nPoints-1];
r_inc = r_input[1] - r_input[0];
// Output the geometry for visual verification
output_pqrs ( system, nCurves, curve );
// Get the Initial Error
//////////////////////////////////
//obtain curves
get_curves ( system, nCurves, curve, r_min, r_max, r_inc );
//calc current error
current_error = error_calc ( system, nCurves, nPoints, curve, max_energy);
//record parameters. we will determine which ones need to be adjusted later
params = record_params ( system );
// print some header info
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
printf( "SURFACE: Atom type: %d @ %s\n", param_ptr->ntypes, param_ptr->atomtype );
if(param_ptr->epsilon != 0) {
initEps[a] = param_ptr->epsilon;
initSig[a] = param_ptr->sigma;
a++;
}
}
if ( ! system->fit_boltzmann_weight )
printf("*** any input energy values greater than %f K will not contribute to the fit ***\n", max_energy);
//write params and current_error to stdout
printf("*** Initial Fit: \n");
output_params ( temperature, current_error, params );
printf("*****************\n");
//set the minimum error we've found
global_minimum = current_error;
last_error = current_error;
for( j=0; j<nCurves; j++ )
for(i = 0; i < nPoints; i++)
curve[j].global[i] = curve[j].output[i];
//initialize stuff for qshift
if ( system->surf_qshift_on ) {
qshiftData = malloc(sizeof(qshiftData_t));
quadrupole = calcquadrupole(system);
}
// ANNEALING
// Loop over temperature. When the temperature reaches MIN_TEMPERATURE
// we quit. Assuming we find an error smaller than the initial error
// we'll spit out a fit_geometry.pqr file, and you'll want to re-anneal.
for(nSteps = 0; temperature > MIN_TEMPERATURE; ++nSteps) {
// randomly perturb the parameters
surf_perturb ( system, quadrupole, qshiftData, params );
// apply the trial parameters
surface_dimer_parameters ( system, params);
get_curves ( system, nCurves, curve, r_min, r_max, r_inc );
// calc error
current_error = error_calc ( system, nCurves, nPoints, curve, max_energy);
int condition = 0;
if (system->surf_descent) condition = current_error < last_error;
else condition = get_rand() < exp(-(current_error - last_error)/temperature);
// DO MC at this 'temperature'
if(condition) {
//ACCEPT MOVE /////
apply_new_parameters ( params );
last_error = current_error;
if(nSteps >= EQUIL) {
nSteps = 0;
//write params and current_error to stdout
output_params ( temperature, current_error, params );
// output the new global minimum
if(current_error < global_minimum) {
system->fit_best_square_error = global_minimum = current_error;
new_global_min ( system, nCurves, nPoints, curve );
// Store the LJ parameters corresponding to global min
a = 0;
globalFound = 1;
oldGlobal = current_error; // keep track for ee_local
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
if(param_ptr->epsilon != 0) {
globalEps[a] = param_ptr->epsilon;
globalSig[a] = param_ptr->sigma;
a++;
}
}
}
}
}
else {
// MOVE REJECTED ////
revert_parameters ( system, params );
} //END DO MONTE CARLO
// decrement the temperature
temperature = temperature*schedule; // schedule
} //END ANNEALING
// Output the Fit Curves
output_fit ( nCurves, nPoints, curve, max_energy, r_input );
// Exhaustive Enumeration -- Chris Cioce
if (system->ee_local) {
int b, c, d, nE1, nE2, nS1, nS2;
double currEps[2];
double currSig[2];
double newGlobal=0;
double E1start, E1stop, E1incr, E2start, E2stop, E2incr, E1c, E2c; // E1, E2 (unused)
double S1start, S1stop, S1incr, S2start, S2stop, S2incr, S1c, S2c; // S1, S2 (unused)
if(globalFound == 1) {
printf("\nEE_LOCAL ~> SA found an improved surface. Using current global minimum parameters for EE.\n");
currEps[0] = globalEps[0];
currEps[1] = globalEps[1];
currSig[0] = globalSig[0];
currSig[1] = globalSig[1];
} else {
printf("\nEE_LOCAL ~> SA did not find an improved surface. Using initial parameters for EE.\n");
currEps[0] = initEps[0];
currEps[1] = initEps[1];
currSig[0] = initSig[0];
currSig[1] = initSig[1];
}
for(a=0; a<2; a++) {
printf("EE_LOCAL ~> InitEps[%d]: %f\tInitSig[%d]: %f\tGlobalEps[%d]: %f\tGlobalSig[%d]: %f\n",a,initEps[a],a,initSig[a],a,globalEps[a],a,globalSig[a]);
}
E1start = currEps[0] - (currEps[0]*system->range_eps);
E1stop = currEps[0] + (currEps[0]*system->range_eps);
E1incr = currEps[0] * system->step_eps;
E2start = currEps[1] - (currEps[1]*system->range_eps);
E2stop = currEps[1] + (currEps[1]*system->range_eps);
E2incr = currEps[1] * system->step_eps;
S1start = currSig[0] - (currSig[0]*system->range_sig);
S1stop = currSig[0] + (currSig[0]*system->range_sig);
S1incr = currSig[0] * system->step_sig;
S2start = currSig[1] - (currSig[1]*system->range_sig);
S2stop = currSig[1] + (currSig[1]*system->range_sig);
S2incr = currSig[1] * system->step_sig;
nE1 = ((E1stop - E1start) / E1incr) + 1;
nE2 = ((E2stop - E2start) / E2incr) + 1;
nS1 = ((S1stop - S1start) / S1incr) + 1;
nS2 = ((S2stop - S2start) / S2incr) + 1;
printf("EE_LOCAL ~> E1start = %f\tE1stop = %f\tE1incr = %f\tnE1 = %d\n",E1start,E1stop,E1incr,nE1);
printf("EE_LOCAL ~> E2start = %f\tE2stop = %f\tE2incr = %f\tnE2 = %d\n",E2start,E2stop,E2incr,nE2);
printf("EE_LOCAL ~> S1start = %f\tS1stop = %f\tS1incr = %f\tnS1 = %d\n",S1start,S1stop,S1incr,nS1);
printf("EE_LOCAL ~> S2start = %f\tS2stop = %f\tS2incr = %f\tnS2 = %d\n",S2start,S2stop,S2incr,nS2);
printf("EE_LOCAL ~> Will now perform %d total iterations in parameter subspace...\n",(nE1*nE2*nS1*nS2));
E1c = E1start;
E2c = E2start;
S1c = S1start;
S2c = S2start;
// Set initial parameters
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
if(param_ptr->epsilon == currEps[0]) {
param_ptr->epsilon = E1c;
}
if(param_ptr->epsilon == currEps[1]) {
param_ptr->epsilon = E2c;
}
if(param_ptr->sigma == currSig[0]) {
param_ptr->sigma = S1c;
}
if(param_ptr->sigma == currSig[1]) {
param_ptr->sigma = S2c;
}
}
// apply initial parameters
surface_dimer_parameters ( system, params);
get_curves ( system, nCurves, curve, r_min, r_max, r_inc );
//calc current error
current_error = error_calc ( system, nCurves, nPoints, curve, max_energy);
//record parameters. we will determine which ones need to be adjusted later
//params = record_params ( system );
//write params and current_error to stdout <-- just for visual verification
printf("*** Initial Fit: \n");
output_params ( 0.0, current_error, params );
printf("*****************\n");
// Main loops
globalFound = 0;
int master = 1;
for(a=0; a<=nE1; a++) {
for(b=0; b<=nE2; b++) {
for(c=0; c<=nS1; c++) {
for(d=0; d<=nS2; d++) {
//printf("MASTER: %d\ta: %d\t(%f)\tb: %d\t(%f)\tc: %d\t(%f)\td: %d\t(%f)\n", master, a, E1c, b, E2c, c, S1c, d, S2c); // Debug output
// apply parameters
surface_dimer_parameters ( system, params);
get_curves ( system, nCurves, curve, r_min, r_max, r_inc );
// calc current error
current_error = error_calc ( system, nCurves, nPoints, curve, max_energy);
//output_params ( 0.0, current_error, params ); // Debug output
// check for new global minimum
if(current_error < global_minimum) {
system->fit_best_square_error = global_minimum = current_error;
new_global_min ( system, nCurves, nPoints, curve );
// Store the LJ parameters corresponding to global min
a = 0;
globalFound = 1;
newGlobal = current_error;
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
if(param_ptr->epsilon != 0) {
globalEps[a] = param_ptr->epsilon;
globalSig[a] = param_ptr->sigma;
a++;
}
}
}
// Set updated S2 parameter
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
if(param_ptr->sigma == S2c) {
param_ptr->sigma = (S2c+S2incr);
}
}
S2c += S2incr;
master++;
} // END S2 loop
// Set updated S1 & S2 parameters
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
if(param_ptr->sigma == S1c) {
param_ptr->sigma = (S1c+S1incr);
}
if(param_ptr->sigma == S2c) {
param_ptr->sigma = S2start;
}
}
S1c += S1incr;
S2c = S2start;
} // END S1 loop
// Set updated E2 & S1 parameters
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
if(param_ptr->epsilon == E2c) {
param_ptr->epsilon = (E2c+E2incr);
}
if(param_ptr->sigma == S1c) {
param_ptr->sigma = S1start;
}
}
E2c += E2incr;
S1c = S1start;
} // END E2 loop
// Set updated E1 & E2 parameters
for(param_ptr = params->type_params; param_ptr; param_ptr = param_ptr->next) {
if(param_ptr->epsilon == E1c) {
param_ptr->epsilon = (E1c+E1incr);
}
if(param_ptr->epsilon == E2c) {
param_ptr->epsilon = E2start;
}
}
E1c += E1incr;
E2c = E2start;
} // END E1 loop
// If a new global min is found, write to stdout
// TODO: Adjust printf statements to prettify final output :D
if(globalFound == 1) {
printf("\nEE_LOCAL ~> EE found an improved surface. Parameters written to fit_geometry.pqr\n");
//printf("EE_LOCAL ~> E1: %f\tS1: %f\tE2: %f\tS2: %f\n", globalEps[0], globalSig[0], globalEps[1], globalSig[1]);
printf("EE_LOCAL ~> SA Global Min: %f\n", oldGlobal);
printf("EE_LOCAL ~> EE Global Min: %f\n", newGlobal);
printf(" ----------------------------\n");
printf(" ----------------------------\n");
printf(" ====> %.2f %% improvement\n\n", ((oldGlobal-newGlobal)/oldGlobal)*100);
} else {
printf("EE_LOCAL ~> EE was unable to find an improved surface versus SA. Oh well, at least you tried...and for that, we thank you!\n\n");
}
} // END ee_local
// Return all memory back to the system
free_all_mem (nCurves, curve, params, qshiftData, r_input);
return(0);
}
