diff options
Diffstat (limited to 'lib/dfatool.py')
| -rwxr-xr-x | lib/dfatool.py | 76 |
1 files changed, 58 insertions, 18 deletions
diff --git a/lib/dfatool.py b/lib/dfatool.py index f224e1b..d75653d 100755 --- a/lib/dfatool.py +++ b/lib/dfatool.py @@ -13,7 +13,7 @@ import sys import tarfile from multiprocessing import Pool -arg_support_enabled = False +arg_support_enabled = True def running_mean(x, N): cumsum = np.cumsum(np.insert(x, 0, 0)) @@ -385,14 +385,11 @@ class AnalyticFunction: def __init__(self, function_str, num_vars, parameters, num_args): self._parameter_names = parameters + self._num_args = num_args self._model_str = function_str rawfunction = function_str self._dependson = [False] * (len(parameters) + num_args) - for i in range(0, num_args): - if rawfunction.find('parameter({})'.format(_arg_name(i))) >= 0: - rawfunction = rawfunction.replace('parameter({})'.format(_arg_name(i)), 'function_arg({:d})'.format(i)) - for i in range(len(parameters)): if rawfunction.find('parameter({})'.format(parameters[i])) >= 0: self._dependson[i] = True @@ -408,28 +405,31 @@ class AnalyticFunction: self._regression_args = list(np.ones((num_vars))) def _get_fit_data(self, by_param, state_or_tran, model_attribute): - X = [[] for i in range(len(self._parameter_names))] + dimension = len(self._parameter_names) + self._num_args + X = [[] for i in range(dimension)] Y = [] num_valid = 0 num_total = 0 for key, val in by_param.items(): - if key[0] == state_or_tran and len(key[1]) == len(self._parameter_names): + if key[0] == state_or_tran and len(key[1]) == dimension: valid = True num_total += 1 - for i in range(len(self._parameter_names)): + for i in range(dimension): if self._dependson[i] and not is_numeric(key[1][i]): valid = False if valid: num_valid += 1 Y.extend(val[model_attribute]) - for i in range(len(self._parameter_names)): + for i in range(dimension): if self._dependson[i]: X[i].extend([float(key[1][i])] * len(val[model_attribute])) else: X[i].extend([np.nan] * len(val[model_attribute])) - for i in range(len(self._parameter_names)): + elif key[0] == state_or_tran and len(key[1]) != dimension: + print('[W] Invalid parameter key length while gathering fit data for {}/{}. is {}, want {}.'.format(state_or_tran, model_attribute, len(key[1]), dimension)) + for i in range(dimension): X[i] = np.array(X[i]) Y = np.array(Y) @@ -437,13 +437,21 @@ class AnalyticFunction: def fit(self, by_param, state_or_tran, model_attribute): X, Y, num_valid, num_total = self._get_fit_data(by_param, state_or_tran, model_attribute) + if state_or_tran == 'send': + print('{} {} dependson {}'.format(state_or_tran, model_attribute, self._dependson)) if num_valid > 2: error_function = lambda P, X, y: self._function(P, X) - y try: res = optimize.least_squares(error_function, self._regression_args, args=(X, Y), xtol=2e-15) except ValueError as err: + print('[W] Fit failed for {}/{}: {} (function: {})'.format(state_or_tran, model_attribute, err, self._model_str)) return - self._regression_args = res.x + if res.status > 0: + self._regression_args = res.x + else: + print('[W] Fit failed for {}/{}: {} (function: {})'.format(state_or_tran, model_attribute, res.message, self._model_str)) + else: + print('[W] Insufficient amount of valid parameter keys, cannot fit {}/{}'.format(state_or_tran, model_attribute)) def is_predictable(self, param_list): for i, param in enumerate(param_list): @@ -556,7 +564,10 @@ class analytic: buf += ' + regression_arg({:d})'.format(arg_idx) arg_idx += 1 for function_item in combination: - buf += ' * {}'.format(analytic._fmap('parameter', function_item[0], function_item[1]['best'])) + if arg_support_enabled and is_numeric(function_item[0]): + buf += ' * {}'.format(analytic._fmap('function_arg', function_item[0], function_item[1]['best'])) + else: + buf += ' * {}'.format(analytic._fmap('parameter', function_item[0], function_item[1]['best'])) return AnalyticFunction(buf, arg_idx, parameter_names, num_args) #def function_powerset(function_descriptions): @@ -592,6 +603,10 @@ def _try_fits(by_param, state_or_tran, model_attribute, param_index): functions.pop(function_name, None) raw_results = {} + ref_results = { + 'mean' : [], + 'median' : [] + } results = {} for param_key in filter(lambda x: x[0] == state_or_tran, by_param.keys()): @@ -620,6 +635,10 @@ def _try_fits(by_param, state_or_tran, model_attribute, param_index): raw_results[function_name][measure] = [] raw_results[function_name][measure].append(error_rate) #print(function_name, res, measures) + mean_measures = aggregate_measures(np.mean(Y), Y) + ref_results['mean'].append(mean_measures['rmsd']) + median_measures = aggregate_measures(np.median(Y), Y) + ref_results['median'].append(median_measures['rmsd']) best_fit_val = np.inf best_fit_name = None @@ -635,6 +654,9 @@ def _try_fits(by_param, state_or_tran, model_attribute, param_index): return { 'best' : best_fit_name, + 'best_rmsd' : best_fit_val, + 'mean_rmsd' : np.mean(ref_results['mean']), + 'median_rmsd' : np.mean(ref_results['median']), 'results' : results } @@ -650,13 +672,14 @@ def _compute_param_statistics(by_name, by_param, parameter_names, num_args, stat 'std_static' : np.std(by_name[state_or_trans][key]), 'std_param_lut' : np.mean([np.std(by_param[x][key]) for x in by_param.keys() if x[0] == state_or_trans]), 'std_by_param' : {}, + 'std_by_arg' : [], } for param_idx, param in enumerate(parameter_names): ret['std_by_param'][param] = _mean_std_by_param(by_param, state_or_trans, key, param_idx) if arg_support_enabled and by_name[state_or_trans]['isa'] == 'transition': for arg_index in range(num_args[state_or_trans]): - ret['std_by_param'][_arg_name(arg_index)] = _mean_std_by_param(by_param, state_or_trans, key, len(self._parameter_names) + arg_index) + ret['std_by_arg'].append(_mean_std_by_param(by_param, state_or_trans, key, len(parameter_names) + arg_index)) return ret @@ -778,6 +801,15 @@ class EnergyModel: def param_dependence_ratio(self, state_or_trans, key, param): return 1 - self.param_independence_ratio(state_or_trans, key, param) + def arg_independence_ratio(self, state_or_trans, key, arg_index): + statistics = self.stats[state_or_trans][key] + if statistics['std_by_arg'][arg_index] == 0: + return 0 + return statistics['std_param_lut'] / statistics['std_by_arg'][arg_index] + + def arg_dependence_ratio(self, state_or_trans, key, arg_index): + return 1 - self.arg_independence_ratio(state_or_trans, key, arg_index) + def _get_model_from_dict(self, model_dict, model_function): model = {} for name, elem in model_dict.items(): @@ -827,7 +859,6 @@ class EnergyModel: for state_or_tran in self.by_name.keys(): param_keys = filter(lambda k: k[0] == state_or_tran, self.by_param.keys()) param_subdict = dict(map(lambda k: [k, self.by_param[k]], param_keys)) - num_args = 0 if self.by_name[state_or_tran]['isa'] == 'state': attributes = ['power'] else: @@ -843,11 +874,10 @@ class EnergyModel: #fit_results[parameter_name] = _try_fits(self.by_param, state_or_tran, model_attribute, parameter_index) #print('{} {} is {}'.format(state_or_tran, parameter_name, fit_results[parameter_name]['best'])) if arg_support_enabled and self.by_name[state_or_tran]['isa'] == 'transition': - num_args = self._num_args[state_or_tran] for arg_index in range(self._num_args[state_or_tran]): - if self.param_dependence_ratio(state_or_tran, model_attribute, _arg_name(arg_index)) > 0.5: + if self.arg_dependence_ratio(state_or_tran, model_attribute, arg_index) > 0.5: fit_queue.append({ - 'key' : [state_or_tran, model_attribute, _arg_name(arg_index)], + 'key' : [state_or_tran, model_attribute, arg_index], 'args' : [param_subdict, state_or_tran, model_attribute, len(self._parameter_names) + arg_index] }) #fit_results[_arg_name(arg_index)] = _try_fits(self.by_param, state_or_tran, model_attribute, len(self._parameter_names) + arg_index) @@ -868,7 +898,17 @@ class EnergyModel: fit_results = {} for result in all_fit_results: if result['key'][0] == state_or_tran and result['key'][1] == model_attribute: - fit_results[result['key'][2]] = result['result'] + fit_result = result['result'] + if fit_result['best_rmsd'] >= min(fit_result['mean_rmsd'], fit_result['median_rmsd']): + print('[I] Not modeling {} {} as function of {}: best ({:.0f}) is worse than ref ({:.0f}, {:.0f})'.format( + state_or_tran, model_attribute, result['key'][2], fit_result['best_rmsd'], + fit_result['mean_rmsd'], fit_result['median_rmsd'])) + elif fit_result['best_rmsd'] >= 0.5 * min(fit_result['mean_rmsd'], fit_result['median_rmsd']): + print('[I] Not modeling {} {} as function o {}: best ({:.0f}) is not much better than ({:.0f}, {:.0f})'.format( + state_or_tran, model_attribute, result['key'][2], fit_result['best_rmsd'], + fit_result['mean_rmsd'], fit_result['median_rmsd'])) + else: + fit_results[result['key'][2]] = fit_result if len(fit_results.keys()): x = analytic.function_powerset(fit_results, self._parameter_names, num_args) |