Hi, I tried to make a patch of first already pre-discussed changes in CST branch of 1.3 line . According to the manual I am sending the patch file and I created commit-log message below this text (I hope I understood the instructions correctly). Pavel
task#6397 kada _at_ chemi _dot_ muni _dot_ cz This is a first attempt of change in CST branch, it includes change of name xh_unit_vector to more general name unit_vector Added loop over loaded interaction vectors. Discussed in Message-ID: <[email protected] > diff -ur cst_orig/maths_fns/direction_cosine.py cst/maths_fns/direction_cosine.py --- cst_orig/maths_fns/direction_cosine.py 2010-03-30 20:13:34.000000000 +0200 +++ cst/maths_fns/direction_cosine.py 2010-03-30 21:12:32.000000000 +0200 @@ -61,7 +61,7 @@ diff_data.dpar[2] = diff_data.cos_theta # Direction cosine. - data.dz = dot(data.xh_unit_vector, diff_data.dpar) + data.dz = dot(data.unit_vector, diff_data.dpar) @@ -97,8 +97,8 @@ diff_data.dpar_dphi[2] = 0.0 # Direction cosine gradient. - data.ddz_dO[0] = dot(data.xh_unit_vector, diff_data.dpar_dtheta) - data.ddz_dO[1] = dot(data.xh_unit_vector, diff_data.dpar_dphi) + data.ddz_dO[0] = dot(data.unit_vector, diff_data.dpar_dtheta) + data.ddz_dO[1] = dot(data.unit_vector, diff_data.dpar_dphi) @@ -145,9 +145,9 @@ diff_data.dpar_dphi2[2] = 0.0 # Direction cosine Hessian. - data.d2dz_dO2[0, 0] = dot(data.xh_unit_vector, diff_data.dpar_dtheta2) - data.d2dz_dO2[0, 1] = data.d2dz_dO2[1, 0] = dot(data.xh_unit_vector, diff_data.dpar_dthetadphi) - data.d2dz_dO2[1, 1] = dot(data.xh_unit_vector, diff_data.dpar_dphi2) + data.d2dz_dO2[0, 0] = dot(data.unit_vector, diff_data.dpar_dtheta2) + data.d2dz_dO2[0, 1] = data.d2dz_dO2[1, 0] = dot(data.unit_vector, diff_data.dpar_dthetadphi) + data.d2dz_dO2[1, 1] = dot(data.unit_vector, diff_data.dpar_dphi2) @@ -230,9 +230,9 @@ diff_data.dz[2] = data.cos_b # Direction cosines. - data.dx = dot(data.xh_unit_vector, diff_data.dx) - data.dy = dot(data.xh_unit_vector, diff_data.dy) - data.dz = dot(data.xh_unit_vector, diff_data.dz) + data.dx = dot(data.unit_vector, diff_data.dx) + data.dy = dot(data.unit_vector, diff_data.dy) + data.dz = dot(data.unit_vector, diff_data.dz) @@ -360,16 +360,16 @@ # Direction cosine gradients ############################ - data.ddx_dO[0] = dot(data.xh_unit_vector, diff_data.ddx_dalpha) - data.ddx_dO[1] = dot(data.xh_unit_vector, diff_data.ddx_dbeta) - data.ddx_dO[2] = dot(data.xh_unit_vector, diff_data.ddx_dgamma) - - data.ddy_dO[0] = dot(data.xh_unit_vector, diff_data.ddy_dalpha) - data.ddy_dO[1] = dot(data.xh_unit_vector, diff_data.ddy_dbeta) - data.ddy_dO[2] = dot(data.xh_unit_vector, diff_data.ddy_dgamma) + data.ddx_dO[0] = dot(data.unit_vector, diff_data.ddx_dalpha) + data.ddx_dO[1] = dot(data.unit_vector, diff_data.ddx_dbeta) + data.ddx_dO[2] = dot(data.unit_vector, diff_data.ddx_dgamma) + + data.ddy_dO[0] = dot(data.unit_vector, diff_data.ddy_dalpha) + data.ddy_dO[1] = dot(data.unit_vector, diff_data.ddy_dbeta) + data.ddy_dO[2] = dot(data.unit_vector, diff_data.ddy_dgamma) - data.ddz_dO[1] = dot(data.xh_unit_vector, diff_data.ddz_dbeta) - data.ddz_dO[2] = dot(data.xh_unit_vector, diff_data.ddz_dgamma) + data.ddz_dO[1] = dot(data.unit_vector, diff_data.ddz_dbeta) + data.ddz_dO[2] = dot(data.unit_vector, diff_data.ddz_dgamma) @@ -581,20 +581,20 @@ # Direction cosine Hessians ########################### - data.d2dx_dO2[0, 0] = dot(data.xh_unit_vector, diff_data.d2dx_dalpha2) - data.d2dx_dO2[0, 1] = data.d2dx_dO2[1, 0] = dot(data.xh_unit_vector, diff_data.d2dx_dalpha_dbeta) - data.d2dx_dO2[0, 2] = data.d2dx_dO2[2, 0] = dot(data.xh_unit_vector, diff_data.d2dx_dalpha_dgamma) - data.d2dx_dO2[1, 1] = dot(data.xh_unit_vector, diff_data.d2dx_dbeta2) - data.d2dx_dO2[1, 2] = data.d2dx_dO2[2, 1] = dot(data.xh_unit_vector, diff_data.d2dx_dbeta_dgamma) - data.d2dx_dO2[2, 2] = dot(data.xh_unit_vector, diff_data.d2dx_dgamma2) - - data.d2dy_dO2[0, 0] = dot(data.xh_unit_vector, diff_data.d2dy_dalpha2) - data.d2dy_dO2[0, 1] = data.d2dy_dO2[1, 0] = dot(data.xh_unit_vector, diff_data.d2dy_dalpha_dbeta) - data.d2dy_dO2[0, 2] = data.d2dy_dO2[2, 0] = dot(data.xh_unit_vector, diff_data.d2dy_dalpha_dgamma) - data.d2dy_dO2[1, 1] = dot(data.xh_unit_vector, diff_data.d2dy_dbeta2) - data.d2dy_dO2[1, 2] = data.d2dy_dO2[2, 1] = dot(data.xh_unit_vector, diff_data.d2dy_dbeta_dgamma) - data.d2dy_dO2[2, 2] = dot(data.xh_unit_vector, diff_data.d2dy_dgamma2) - - data.d2dz_dO2[1, 1] = dot(data.xh_unit_vector, diff_data.d2dz_dbeta2) - data.d2dz_dO2[1, 2] = data.d2dz_dO2[2, 1] = dot(data.xh_unit_vector, diff_data.d2dz_dbeta_dgamma) - data.d2dz_dO2[2, 2] = dot(data.xh_unit_vector, diff_data.d2dz_dgamma2) + data.d2dx_dO2[0, 0] = dot(data.unit_vector, diff_data.d2dx_dalpha2) + data.d2dx_dO2[0, 1] = data.d2dx_dO2[1, 0] = dot(data.unit_vector, diff_data.d2dx_dalpha_dbeta) + data.d2dx_dO2[0, 2] = data.d2dx_dO2[2, 0] = dot(data.unit_vector, diff_data.d2dx_dalpha_dgamma) + data.d2dx_dO2[1, 1] = dot(data.unit_vector, diff_data.d2dx_dbeta2) + data.d2dx_dO2[1, 2] = data.d2dx_dO2[2, 1] = dot(data.unit_vector, diff_data.d2dx_dbeta_dgamma) + data.d2dx_dO2[2, 2] = dot(data.unit_vector, diff_data.d2dx_dgamma2) + + data.d2dy_dO2[0, 0] = dot(data.unit_vector, diff_data.d2dy_dalpha2) + data.d2dy_dO2[0, 1] = data.d2dy_dO2[1, 0] = dot(data.unit_vector, diff_data.d2dy_dalpha_dbeta) + data.d2dy_dO2[0, 2] = data.d2dy_dO2[2, 0] = dot(data.unit_vector, diff_data.d2dy_dalpha_dgamma) + data.d2dy_dO2[1, 1] = dot(data.unit_vector, diff_data.d2dy_dbeta2) + data.d2dy_dO2[1, 2] = data.d2dy_dO2[2, 1] = dot(data.unit_vector, diff_data.d2dy_dbeta_dgamma) + data.d2dy_dO2[2, 2] = dot(data.unit_vector, diff_data.d2dy_dgamma2) + + data.d2dz_dO2[1, 1] = dot(data.unit_vector, diff_data.d2dz_dbeta2) + data.d2dz_dO2[1, 2] = data.d2dz_dO2[2, 1] = dot(data.unit_vector, diff_data.d2dz_dbeta_dgamma) + data.d2dz_dO2[2, 2] = dot(data.unit_vector, diff_data.d2dz_dgamma2) diff -ur cst_orig/maths_fns/mf.py cst/maths_fns/mf.py --- cst_orig/maths_fns/mf.py 2010-03-30 20:13:34.000000000 +0200 +++ cst/maths_fns/mf.py 2010-03-30 21:28:16.000000000 +0200 @@ -397,7 +397,9 @@ # Direction cosine calculations. if self.diff_data.calc_di: - self.diff_data.calc_di(data, self.diff_data) + # loop over the interactions + for i in range(len(data)): + self.diff_data.calc_di(data[i], self.diff_data) # Diffusion tensor weight calculations. self.diff_data.calc_ci(data, self.diff_data) @@ -511,7 +513,9 @@ # Direction cosine calculations. if self.diff_data.calc_di: - self.diff_data.calc_di(data, self.diff_data) + # loop over the interactions + for i in range(len(data)): + self.diff_data.calc_di(data[i], self.diff_data) # Diffusion tensor weight calculations. self.diff_data.calc_ci(data, self.diff_data) @@ -578,7 +582,9 @@ # Direction cosine calculations. if self.diff_data.calc_di: - self.diff_data.calc_di(data, self.diff_data) + # loop over the interactions + for i in range(len(data)): + self.diff_data.calc_di(data[i], self.diff_data) # Diffusion tensor weight calculations. self.diff_data.calc_ci(data, self.diff_data) @@ -766,7 +772,9 @@ # Direction cosine calculations. if self.diff_data.calc_ddi: - self.diff_data.calc_ddi(data, self.diff_data) + # loop over the interactions + for i in range(len(data)): + self.diff_data.calc_ddi(data[i], self.diff_data) # Diffusion tensor weight calculations. if self.diff_data.calc_dci: @@ -847,7 +855,9 @@ # Direction cosine calculations. if self.diff_data.calc_ddi: - self.diff_data.calc_ddi(data, self.diff_data) + # loop over the interactions + for i in range(len(data)): + self.diff_data.calc_ddi(data[i], self.diff_data) # Diffusion tensor weight calculations. if self.diff_data.calc_dci: @@ -1031,7 +1041,9 @@ # Direction cosine calculations. if self.diff_data.calc_d2di: - self.diff_data.calc_d2di(data, self.diff_data) + # loop over the interactions + for i in range(len(data)): + self.diff_data.calc_d2di(data[i], self.diff_data) # Diffusion tensor weight calculations. if self.diff_data.calc_d2ci: @@ -1105,7 +1117,9 @@ # Direction cosine calculations. if self.diff_data.calc_d2di: - self.diff_data.calc_d2di(data, self.diff_data) + # loop over the interactions + for i in range(len(data)): + self.diff_data.calc_d2di(data[i], self.diff_data) # Diffusion tensor weight calculations. if self.diff_data.calc_d2ci:
patch00001
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