Author: bugman Date: Sun Nov 2 22:14:57 2014 New Revision: 26419 URL: http://svn.gna.org/viewcvs/relax?rev=26419&view=rev Log: Created the Grace graphs for the free rotor isotropic cone 1st degree frame order matrix elements. These are the values calculated directly from the lib.frame_order modules. The graphs were previously all zeros. Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_axis2_1_3_theta_x_calc.agr branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_in_frame_theta_x_calc.agr branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_out_of_frame_theta_x_calc.agr branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_axis2_1_3_theta_x_calc.agr URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_axis2_1_3_theta_x_calc.agr?rev=26419&r1=26418&r2=26419&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_axis2_1_3_theta_x_calc.agr (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_axis2_1_3_theta_x_calc.agr Sun Nov 2 22:14:57 2014 @@ -37,200 +37,200 @@ @ s8 linewidth 0.5 @target G0.S0 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.220052201871 +10.0 0.222748635339 +20.0 0.230381927898 +30.0 0.241562349286 +40.0 0.254258554211 +50.0 0.266260799998 +60.0 0.27578680313 +70.0 0.281968642635 +80.0 0.284973227278 +90.0 0.285714285714 +100.0 0.285346752914 +110.0 0.284810881165 +120.0 0.284599666747 +130.0 0.284773863392 +140.0 0.28514109915 +150.0 0.285473962156 +160.0 0.285656940727 +170.0 0.285710288505 +180.0 0.285714285714 & @target G0.S1 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.110026100935 +10.0 0.111374317669 +20.0 0.115190963949 +30.0 0.120781174643 +40.0 0.127129277105 +50.0 0.133130399999 +60.0 0.137893401565 +70.0 0.140984321317 +80.0 0.142486613639 +90.0 0.142857142857 +100.0 0.142673376457 +110.0 0.142405440583 +120.0 0.142299833374 +130.0 0.142386931696 +140.0 0.142570549575 +150.0 0.142736981078 +160.0 0.142828470364 +170.0 0.142855144252 +180.0 0.142857142857 & @target G0.S2 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.330078302806 +10.0 0.334122953008 +20.0 0.345572891847 +30.0 0.362343523928 +40.0 0.381387831316 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-30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.165039151403 +10.0 0.167061476504 +20.0 0.172786445923 +30.0 0.181171761964 +40.0 0.190693915658 +50.0 0.199695599998 +60.0 0.206840102348 +70.0 0.211476481976 +80.0 0.213729920458 +90.0 0.214285714286 +100.0 0.214010064686 +110.0 0.213608160874 +120.0 0.21344975006 +130.0 0.213580397544 +140.0 0.213855824363 +150.0 0.214105471617 +160.0 0.214242705545 +170.0 0.214282716379 +180.0 0.214285714286 & @target G0.S8 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.495117454209 +10.0 0.501184429512 +20.0 0.51835933777 +30.0 0.543515285893 +40.0 0.572081746975 +50.0 0.599086799995 +60.0 0.620520307043 +70.0 0.634429445928 +80.0 0.641189761375 +90.0 0.642857142857 +100.0 0.642030194057 +110.0 0.640824482621 +120.0 0.640349250181 +130.0 0.640741192633 +140.0 0.641567473088 +150.0 0.642316414851 +160.0 0.642728116636 +170.0 0.642848149136 +180.0 0.642857142857 & @autoscale onread none Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_in_frame_theta_x_calc.agr URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_in_frame_theta_x_calc.agr?rev=26419&r1=26418&r2=26419&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_in_frame_theta_x_calc.agr (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_in_frame_theta_x_calc.agr Sun Nov 2 22:14:57 2014 @@ -213,24 +213,24 @@ & @target G0.S8 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.770182706547 +10.0 0.779620223685 +20.0 0.806336747642 +30.0 0.8454682225 +40.0 0.889904939738 +50.0 0.931912799993 +60.0 0.965253810956 +70.0 0.986890249221 +80.0 0.997406295473 +90.0 1.0 +100.0 0.9987136352 +110.0 0.996838084078 +120.0 0.996098833615 +130.0 0.996708521873 +140.0 0.997993847025 +150.0 0.999158867545 +160.0 0.999799292545 +170.0 0.999986009767 +180.0 1.0 & @autoscale onread none Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_out_of_frame_theta_x_calc.agr URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_out_of_frame_theta_x_calc.agr?rev=26419&r1=26418&r2=26419&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_out_of_frame_theta_x_calc.agr (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/Sij_iso_cone_free_rotor_out_of_frame_theta_x_calc.agr Sun Nov 2 22:14:57 2014 @@ -37,200 +37,200 @@ @ s8 linewidth 0.5 @target G0.S0 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.342303425132 +10.0 0.346497877193 +20.0 0.358371887841 +30.0 0.375763654444 +40.0 0.39551330655 +50.0 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0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 -0.171151712566 +10.0 -0.173248938597 +20.0 -0.17918594392 +30.0 -0.187881827222 +40.0 -0.197756653275 +50.0 -0.207091733332 +60.0 -0.214500846879 +70.0 -0.219308944271 +80.0 -0.221645843438 +90.0 -0.222222222222 +100.0 -0.221936363378 +110.0 -0.221519574239 +120.0 -0.221355296359 +130.0 -0.221490782638 +140.0 -0.22177641045 +150.0 -0.222035303899 +160.0 -0.222177620566 +170.0 -0.222219113282 +180.0 -0.222222222222 & @target G0.S6 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.342303425132 +10.0 0.346497877193 +20.0 0.358371887841 +30.0 0.375763654444 +40.0 0.39551330655 +50.0 0.414183466663 +60.0 0.429001693758 +70.0 0.438617888543 +80.0 0.443291686877 +90.0 0.444444444444 +100.0 0.443872726756 +110.0 0.443039148479 +120.0 0.442710592718 +130.0 0.442981565277 +140.0 0.4435528209 +150.0 0.444070607798 +160.0 0.444355241131 +170.0 0.444438226563 +180.0 0.444444444444 & @target G0.S7 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 -0.171151712566 +10.0 -0.173248938597 +20.0 -0.17918594392 +30.0 -0.187881827222 +40.0 -0.197756653275 +50.0 -0.207091733332 +60.0 -0.214500846879 +70.0 -0.219308944271 +80.0 -0.221645843438 +90.0 -0.222222222222 +100.0 -0.221936363378 +110.0 -0.221519574239 +120.0 -0.221355296359 +130.0 -0.221490782638 +140.0 -0.22177641045 +150.0 -0.222035303899 +160.0 -0.222177620566 +170.0 -0.222219113282 +180.0 -0.222222222222 & @target G0.S8 @type xy -0.572957795131 0.0 -10.0 0.0 -20.0 0.0 -30.0 0.0 -40.0 0.0 -50.0 0.0 -60.0 0.0 -70.0 0.0 -80.0 0.0 -90.0 0.0 -100.0 0.0 -110.0 0.0 -120.0 0.0 -130.0 0.0 -140.0 0.0 -150.0 0.0 -160.0 0.0 -170.0 0.0 -180.0 0.0 +0.572957795131 0.342303425132 +10.0 0.346497877193 +20.0 0.358371887841 +30.0 0.375763654444 +40.0 0.39551330655 +50.0 0.414183466663 +60.0 0.429001693758 +70.0 0.438617888543 +80.0 0.443291686877 +90.0 0.444444444444 +100.0 0.443872726756 +110.0 0.443039148479 +120.0 0.442710592718 +130.0 0.442981565277 +140.0 0.4435528209 +150.0 0.444070607798 +160.0 0.444355241131 +170.0 0.444438226563 +180.0 0.444444444444 & @autoscale onread none Modified: branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py?rev=26419&r1=26418&r2=26419&view=diff ============================================================================== --- branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py (original) +++ branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_solution.py Sun Nov 2 22:14:57 2014 @@ -128,7 +128,7 @@ self.first_frame_order[i] = iso_cone.compile_1st_matrix_iso_cone(self.first_frame_order[i], self.eigenframe, theta_x, theta_z) self.second_frame_order[i] = iso_cone.compile_2nd_matrix_iso_cone(self.second_frame_order[i], Rx2_eigen, theta_x, theta_z) elif model == 'iso_cone_free_rotor': - #self.first_frame_order[i] = iso_cone_free_rotor.compile_1st_matrix_iso_cone_free_rotor(self.first_frame_order[i], self.eigenframe, iso_cone_theta_to_S(theta_x)) + self.first_frame_order[i] = iso_cone_free_rotor.compile_1st_matrix_iso_cone_free_rotor(self.first_frame_order[i], self.eigenframe, iso_cone_theta_to_S(theta_x)) self.second_frame_order[i] = iso_cone_free_rotor.compile_2nd_matrix_iso_cone_free_rotor(self.second_frame_order[i], Rx2_eigen, iso_cone_theta_to_S(theta_x)) elif model == 'iso_cone_torsionless': self.first_frame_order[i] = iso_cone_torsionless.compile_1st_matrix_iso_cone_torsionless(self.first_frame_order[i], self.eigenframe, theta_x)