diff --git a/docs/source/images/gui_01.png b/docs/source/images/gui_01.png index b7b2cac..7bf2900 100644 Binary files a/docs/source/images/gui_01.png and b/docs/source/images/gui_01.png differ diff --git a/docs/source/images/gui_02.png b/docs/source/images/gui_02.png index db39c35..62d96d4 100644 Binary files a/docs/source/images/gui_02.png and b/docs/source/images/gui_02.png differ diff --git a/pytc/indiv_models/binding_polynomial.py b/pytc/indiv_models/binding_polynomial.py index 3417d6c..5097055 100644 --- a/pytc/indiv_models/binding_polynomial.py +++ b/pytc/indiv_models/binding_polynomial.py @@ -93,4 +93,4 @@ def dQ(self): self._fit_beta_array, self._fit_dH_array, S_conc_corr, self._T_conc, self._T_conc_free, final_array) - return final_array \ No newline at end of file + return final_array diff --git a/setup.py b/setup.py index e89189c..eb288b8 100644 --- a/setup.py +++ b/setup.py @@ -29,4 +29,4 @@ install_requires=["matplotlib","scipy","numpy","emcee","corner"], classifiers=['Programming Language :: Python'], ext_modules=[ext], - include_dirs=numpy.distutils.misc_util.get_numpy_include_dirs()) \ No newline at end of file + include_dirs=numpy.distutils.misc_util.get_numpy_include_dirs()) diff --git a/src/binding_polynomial.c b/src/binding_polynomial.c index 968ba8e..c4a3e4f 100644 --- a/src/binding_polynomial.c +++ b/src/binding_polynomial.c @@ -144,10 +144,17 @@ void *dQ(double *fit_beta_obj, double *fit_dH_obj, double *S_conc_corr, double * // num and denom arrays numerator = (double *)malloc(num_shots*sizeof(double)); + if (numerator== NULL){ + return NULL; + } for (i = 0; i < num_shots; i++){ numerator[i] = 0.0; } denominator = (double *)malloc(num_shots*sizeof(double)); + if (denominator == NULL){ + return NULL; + } + for (i = 0; i < num_shots; i++){ denominator[i] = 1.0; } @@ -211,16 +218,17 @@ void *dQ(double *fit_beta_obj, double *fit_dH_obj, double *S_conc_corr, double * if (avg_dH == NULL){ return NULL; } - for (j = 0; j < num_shots; j++){ - avg_dH[j] = numerator[j]/denominator[j]; + + for (i = 0; i < num_shots; i++){ + avg_dH[i] = numerator[i]/denominator[i]; } // avg_dh[1:] subset_first_dH = (double *)malloc(num_shots_reduced*sizeof(double)); if (subset_first_dH == NULL){ return NULL; } - for(j = 0; j < num_shots_reduced; j++){ - subset_first_dH[j] = avg_dH[j+1]; + for(i = 0; i < num_shots_reduced; i++){ + subset_first_dH[i] = avg_dH[i+1]; } // avg_dh[:-1] @@ -228,8 +236,8 @@ void *dQ(double *fit_beta_obj, double *fit_dH_obj, double *S_conc_corr, double * if (subset_last_dH == NULL){ return NULL; } - for(j = 0; j < num_shots_reduced; j++){ - subset_last_dH[j] = avg_dH[j]; + for(i = 0; i < num_shots_reduced; i++){ + subset_last_dH[i] = avg_dH[i]; } // avg_dh[1:]-avg_dh[:-1]; @@ -237,8 +245,8 @@ void *dQ(double *fit_beta_obj, double *fit_dH_obj, double *S_conc_corr, double * if (X == NULL){ return NULL; } - for (j = 0; j < num_shots_reduced; j++){ - X[j] = subset_first_dH[j] - subset_last_dH[j]; + for (i = 0; i < num_shots_reduced; i++){ + X[i] = subset_first_dH[i] - subset_last_dH[i]; } // S_conc_corr[1:] @@ -246,12 +254,12 @@ void *dQ(double *fit_beta_obj, double *fit_dH_obj, double *S_conc_corr, double * if (subset_s_conc == NULL){ return NULL; } - for(j = 0; j < num_shots_reduced; j++){ - subset_s_conc[j] = S_conc_corr[j+1]; + for(i = 0; i < num_shots_reduced; i++){ + subset_s_conc[i] = S_conc_corr[i+1]; } - for(j = 0; j < num_shots_reduced; j++){ - final_array[j] = cell_volume*subset_s_conc[j]*X[j] + dilution_heats[j]; + for(i = 0; i < num_shots_reduced; i++){ + final_array[i] = cell_volume*subset_s_conc[i]*X[i] + dilution_heats[i]; } // clean up @@ -263,4 +271,4 @@ void *dQ(double *fit_beta_obj, double *fit_dH_obj, double *S_conc_corr, double * free(subset_s_conc); free(numerator); free(denominator); -} \ No newline at end of file +}