From ef775dfa666bfa288c42b47219c718ccf5cc2ca4 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Mon, 3 Mar 2025 14:08:29 +0000 Subject: [PATCH 01/14] corrected DISF and DCSF prefactor so that it is consistent with the weight scheme and the SSF, van Hove function and PDF. Changed diagonal part of the partial PDF, SSF and van Hove function so that it is also consistent with the weight scheme. --- .../Jobs/DynamicCoherentStructureFactor.py | 7 ++++--- .../Jobs/DynamicIncoherentStructureFactor.py | 4 ++-- .../Jobs/NeutronDynamicTotalStructureFactor.py | 15 ++++++++------- .../Framework/Jobs/PairDistributionFunction.py | 2 +- .../Framework/Jobs/StaticStructureFactor.py | 2 +- .../Framework/Jobs/VanHoveFunctionDistinct.py | 2 +- 6 files changed, 17 insertions(+), 15 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py index 8b40eb825..216113ad2 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py @@ -252,6 +252,7 @@ def finalize(self): nAtomsPerElement = self.configuration["atom_selection"].get_natoms() + n_tot = sum(nAtomsPerElement.values()) weights = self.configuration["weights"].get_weights() weight_dict = get_weights(weights, nAtomsPerElement, 2) assign_weights(self._outputData, weight_dict, "f(q,t)_%s%s") @@ -260,15 +261,15 @@ def finalize(self): pair_str = "".join(map(str, pair)) ni = nAtomsPerElement[pair[0]] nj = nAtomsPerElement[pair[1]] - extra_scaling = 1.0 / np.sqrt(ni * nj) - self._outputData[f"f(q,t)_{pair_str}"].scaling_factor *= extra_scaling + norm = n_tot / ni * nj + self._outputData[f"f(q,t)_{pair_str}"] *= norm self._outputData[f"s(q,f)_{pair_str}"][:] = get_spectrum( self._outputData[f"f(q,t)_{pair_str}"], self.configuration["instrument_resolution"]["time_window"], self.configuration["instrument_resolution"]["time_step"], axis=1, ) - self._outputData[f"s(q,f)_{pair_str}"].scaling_factor *= extra_scaling + self._outputData[f"s(q,f)_{pair_str}"] *= norm self._outputData["f(q,t)_total"][:] = weighted_sum( self._outputData, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py index 91b6bd6cd..4d8bc209a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py @@ -259,14 +259,14 @@ def finalize(self): assign_weights(self._outputData, weight_dict, "s(q,f)_%s") for element, number in list(nAtomsPerElement.items()): extra_scaling = 1.0 / number - self._outputData[f"f(q,t)_{element}"].scaling_factor *= extra_scaling + self._outputData[f"f(q,t)_{element}"] *= extra_scaling self._outputData[f"s(q,f)_{element}"][:] = get_spectrum( self._outputData[f"f(q,t)_{element}"], self.configuration["instrument_resolution"]["time_window"], self.configuration["instrument_resolution"]["time_step"], axis=1, ) - self._outputData[f"s(q,f)_{element}"].scaling_factor *= extra_scaling + self._outputData[f"s(q,f)_{element}"] *= extra_scaling self._outputData["f(q,t)_total"][:] = weighted_sum( self._outputData, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py index 38a117c4e..d50acc3b7 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py @@ -400,13 +400,14 @@ def finalize(self): bj = self.configuration["trajectory"]["instance"].get_atom_property( pair[1], "b_coherent" ) + cij = nAtomsPerElement[pair[0]] * nAtomsPerElement[pair[1]] * norm_natoms**2 if pair[0] == pair[1]: # Add a factor 2 if the two elements are different - self._outputData[f"f(q,t)_coh_{pair_str}"] *= bi * bj * norm_natoms - self._outputData[f"s(q,f)_coh_{pair_str}"] *= bi * bj * norm_natoms + self._outputData[f"f(q,t)_coh_{pair_str}"] *= bi * bj * cij + self._outputData[f"s(q,f)_coh_{pair_str}"] *= bi * bj * cij else: - self._outputData[f"f(q,t)_coh_{pair_str}"] *= 2 * bi * bj * norm_natoms - self._outputData[f"s(q,f)_coh_{pair_str}"] *= 2 * bi * bj * norm_natoms + self._outputData[f"f(q,t)_coh_{pair_str}"] *= 2 * bi * bj * cij + self._outputData[f"s(q,f)_coh_{pair_str}"] *= 2 * bi * bj * cij self._outputData["f(q,t)_coh_total"][:] += self._outputData[ f"f(q,t)_coh_{pair_str}" @@ -416,12 +417,12 @@ def finalize(self): ][:] # Compute incoherent functions and structure factor - for element in nAtomsPerElement: + for element, number in list(nAtomsPerElement.items()): bi = self.configuration["trajectory"]["instance"].get_atom_property( element, "b_incoherent2" ) - self._outputData[f"f(q,t)_inc_{element}"][:] *= bi * norm_natoms - self._outputData[f"s(q,f)_inc_{element}"][:] *= bi * norm_natoms + self._outputData[f"f(q,t)_inc_{element}"][:] *= bi * number * norm_natoms + self._outputData[f"s(q,f)_inc_{element}"][:] *= bi * number * norm_natoms self._outputData["f(q,t)_inc_total"][:] += self._outputData[ f"f(q,t)_inc_{element}" ][:] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py index c447ee703..0e51cd7de 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/PairDistributionFunction.py @@ -123,7 +123,7 @@ def finalize(self): idj = self.selectedElements.index(pair[1]) if idi == idj: - nij = ni * (ni - 1) / 2.0 + nij = ni**2 / 2.0 else: nij = ni * nj self.hIntra[idi, idj] += self.hIntra[idj, idi] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py index 5ee23e75b..120342a91 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py @@ -172,7 +172,7 @@ def finalize(self): idj = self.selectedElements.index(pair[1]) if pair[0] == pair[1]: - nij = ni * (ni - 1) / 2.0 + nij = ni**2 / 2.0 else: nij = ni * nj self.hIntra[idi, idj] += self.hIntra[idj, idi] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py index f78bbb528..dca91731a 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/VanHoveFunctionDistinct.py @@ -469,7 +469,7 @@ def finalize(self): idj = self.selectedElements.index(pair[1]) if idi == idj: - nij = ni * (ni - 1) / 2.0 + nij = ni**2 / 2.0 else: nij = ni * nj self.h_intra[idi, idj] += self.h_intra[idj, idi] From 2976801a5f9d89ad6789177eaf54978fef824e47 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Mon, 3 Mar 2025 15:23:05 +0000 Subject: [PATCH 02/14] updated xray, coordination number and ccf prefactors so that they work with the MDANSE weight scheme. Corrected DCSF and DISF. --- .../Framework/Jobs/CoordinationNumber.py | 2 +- .../Jobs/CurrentCorrelationFunction.py | 5 +-- .../Jobs/DynamicCoherentStructureFactor.py | 1 - .../Jobs/DynamicIncoherentStructureFactor.py | 1 - .../Jobs/XRayStaticStructureFactor.py | 2 +- .../UnitTests/Analysis/test_scattering.py | 29 ++++++++++++------ .../Tests/UnitTests/Results/ccf_com_traj.mda | Bin 24560 -> 25536 bytes .../Tests/UnitTests/Results/ccf_mdmc_traj.mda | Bin 22480 -> 23488 bytes .../UnitTests/Results/ccf_short_traj.mda | Bin 54576 -> 55712 bytes .../Tests/UnitTests/Results/dcsf_com_traj.mda | Bin 19392 -> 20040 bytes .../UnitTests/Results/dcsf_mdmc_traj.mda | Bin 19392 -> 20040 bytes .../UnitTests/Results/dcsf_short_traj.mda | Bin 35104 -> 35056 bytes .../Tests/UnitTests/Results/disf_com_traj.mda | Bin 20080 -> 20728 bytes .../UnitTests/Results/disf_mdmc_traj.mda | Bin 20080 -> 20728 bytes .../UnitTests/Results/disf_short_traj.mda | Bin 26512 -> 26464 bytes ...lysis_com_traj_VanHoveFunctionDistinct.mda | Bin 233400 -> 233544 bytes ...ysis_mdmc_traj_VanHoveFunctionDistinct.mda | Bin 103800 -> 103944 bytes ...sis_short_traj_VanHoveFunctionDistinct.mda | Bin 101192 -> 101584 bytes MDANSE/Tests/UnitTests/Results/ndtsf.mda | Bin 0 -> 52264 bytes ...e_analysis_com_traj_CoordinationNumber.mda | Bin 14072 -> 14360 bytes ...ysis_com_traj_PairDistributionFunction.mda | Bin 22040 -> 23368 bytes ...nalysis_com_traj_StaticStructureFactor.mda | Bin 20872 -> 21264 bytes ...sis_com_traj_XRayStaticStructureFactor.mda | Bin 20272 -> 23280 bytes ..._analysis_mdmc_traj_CoordinationNumber.mda | Bin 14072 -> 14360 bytes ...sis_mdmc_traj_PairDistributionFunction.mda | Bin 21512 -> 22912 bytes ...alysis_mdmc_traj_StaticStructureFactor.mda | Bin 20696 -> 23320 bytes ...is_mdmc_traj_XRayStaticStructureFactor.mda | Bin 20096 -> 23104 bytes ...analysis_short_traj_CoordinationNumber.mda | Bin 27808 -> 29888 bytes ...is_short_traj_PairDistributionFunction.mda | Bin 52136 -> 56840 bytes ...lysis_short_traj_StaticStructureFactor.mda | Bin 43056 -> 44064 bytes ...s_short_traj_XRayStaticStructureFactor.mda | Bin 42456 -> 56680 bytes 31 files changed, 25 insertions(+), 15 deletions(-) create mode 100644 MDANSE/Tests/UnitTests/Results/ndtsf.mda diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py b/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py index 085507894..a4a89c9b7 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CoordinationNumber.py @@ -165,7 +165,7 @@ def finalize(self): idj = self.selectedElements.index(at2) if idi == idj: - nij = ni * (ni - 1) / 2.0 + nij = ni**2 / 2.0 else: nij = ni * nj self.hIntra[idi, idj] += self.hIntra[idj, idi] diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py index 3c1fea796..47713f822 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py @@ -370,13 +370,14 @@ def finalize(self): the MDA files. """ nAtomsPerElement = self.configuration["atom_selection"].get_natoms() + n_tot = sum(nAtomsPerElement.values()) for pair in self._elementsPairs: pair_str = "".join(map(str, pair)) at1, at2 = pair ni = nAtomsPerElement[at1] nj = nAtomsPerElement[at2] - self._outputData[f"j(q,t)_long_{pair_str}"][:] /= ni * nj - self._outputData[f"j(q,t)_trans_{pair_str}"][:] /= ni * nj + self._outputData[f"j(q,t)_long_{pair_str}"][:] *= n_tot / ni * nj + self._outputData[f"j(q,t)_trans_{pair_str}"][:] *= n_tot / ni * nj self._outputData[f"J(q,f)_long_{pair_str}"][:] = get_spectrum( self._outputData[f"j(q,t)_long_{pair_str}"], self.configuration["instrument_resolution"]["time_window"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py index 216113ad2..b6bbd707c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py @@ -269,7 +269,6 @@ def finalize(self): self.configuration["instrument_resolution"]["time_step"], axis=1, ) - self._outputData[f"s(q,f)_{pair_str}"] *= norm self._outputData["f(q,t)_total"][:] = weighted_sum( self._outputData, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py index 4d8bc209a..59fef14b6 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicIncoherentStructureFactor.py @@ -266,7 +266,6 @@ def finalize(self): self.configuration["instrument_resolution"]["time_step"], axis=1, ) - self._outputData[f"s(q,f)_{element}"] *= extra_scaling self._outputData["f(q,t)_total"][:] = weighted_sum( self._outputData, diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py index a4bf8f94b..a856094ed 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py @@ -165,7 +165,7 @@ def finalize(self): idj = self.selectedElements.index(pair[1]) if pair[0] == pair[1]: - nij = ni * (ni - 1) / 2.0 + nij = ni**2 / 2.0 else: nij = ni * nj self.hIntra[idi, idj] += self.hIntra[idj, idi] diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py index dad03172d..72b1f8b09 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py @@ -52,8 +52,8 @@ def dcsf(): parameters["instrument_resolution"] = ("Ideal", {}) parameters["output_files"] = (temp_name, ("MDAFormat",), "INFO") parameters["q_vectors"] = ( - "SphericalLatticeQVectors", - {"seed": 0, "shells": (5.0, 36, 10.0), "n_vectors": 10, "width": 9.0}, + "GridQVectors", + {"hrange": [0, 3, 1], "krange": [0, 3, 1], "lrange": [0, 3, 1], "qstep": 1}, ) parameters["running_mode"] = ("single-core",) parameters["trajectory"] = short_traj @@ -74,8 +74,8 @@ def disf(): parameters["instrument_resolution"] = ("Ideal", {}) parameters["output_files"] = (temp_name, ("MDAFormat",), "INFO") parameters["q_vectors"] = ( - "SphericalLatticeQVectors", - {"seed": 0, "shells": (5.0, 36, 10.0), "n_vectors": 10, "width": 9.0}, + "GridQVectors", + {"hrange": [0, 3, 1], "krange": [0, 3, 1], "lrange": [0, 3, 1], "qstep": 1}, ) parameters["running_mode"] = ("single-core",) parameters["trajectory"] = short_traj @@ -110,13 +110,13 @@ def test_dcsf(traj_info, qvector_grid): result_file = os.path.join(result_dir, f"dcsf_{traj_info[0]}.mda") with h5py.File(temp_name + ".mda") as actual, h5py.File(result_file) as desired: keys = [ - key for key in desired.keys() + key for key in desired.keys() if any(key.startswith(j) for j in ["f(q,t)", "s(q,f)"]) ] for key in keys: np.testing.assert_array_almost_equal( actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"], - desired[f"/{key}"], + desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"], ) os.remove(temp_name + ".mda") @@ -144,8 +144,8 @@ def test_ccf(traj_info, qvector_grid): parameters["running_mode"] = ("single-core",) parameters["trajectory"] = traj_info[1] parameters["weights"] = "equal" - dcsf = IJob.create("CurrentCorrelationFunction") - dcsf.run(parameters, status=True) + ccf = IJob.create("CurrentCorrelationFunction") + ccf.run(parameters, status=True) assert path.exists(temp_name + ".mda") assert path.isfile(temp_name + ".mda") @@ -217,7 +217,7 @@ def test_disf(traj_info, qvector_grid): for key in keys: np.testing.assert_array_almost_equal( actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"], - desired[f"/{key}"], + desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"], ) os.remove(temp_name + ".mda") @@ -322,6 +322,17 @@ def test_ndtsf(disf, dcsf, qvector_grid): ndtsf.run(parameters, status=True) assert path.exists(temp_name + ".mda") assert path.isfile(temp_name + ".mda") + + result_file = os.path.join(result_dir, "ndtsf.mda") + with h5py.File(temp_name + ".mda") as actual, h5py.File(result_file) as desired: + keys = [ + i for i in desired.keys() if any([j in i for j in ["f(q,t)", "s(q,f)"]]) + ] + for key in keys: + np.testing.assert_array_almost_equal( + actual[f"/{key}"], desired[f"/{key}"], + ) + os.remove(temp_name + ".mda") assert path.exists(temp_name + "_text.tar") assert path.isfile(temp_name + "_text.tar") diff --git a/MDANSE/Tests/UnitTests/Results/ccf_com_traj.mda b/MDANSE/Tests/UnitTests/Results/ccf_com_traj.mda index 58289c6444f878736e459a13475688aff40a1196..a43a3c20e32dcf70094a3e4505a532f5bce75782 100644 GIT binary patch literal 25536 zcmeHP4_p-0_8(9SQxemPe5Mnrpdu`SNNdfm;vdvR{7=tSSYcpS_YdsOD*j9IPokz$ zK%r<-qVdcW`}fdn#IoX*@As^qf5@n;?5EkQ(DIk1>AUybdv|9yV1>t%>h1V(zjMz$ 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zCPN}%^b7Z$vf>Cpp=BL<{s1)_q5%{=+P9!Z7OJWg*#B z&PFzCUU=m`z)?z!(NcU#H}a*KGwtSmLu%T+zxyp{Ld!GWc05h2MvGpZ*}JBbUW5pB zN33Op!q9|@Q@lN%k8Q282ry83k5!bcIQPc94x^n6-~Y;^8H-g>%5`yS#g>OEe=#C< zU=a~Q&Y`B=nCd5^n>I3i*e3bXjZW@3mjA2L%eCkFvF`K)U0dG)EYg-2zpT#23{sEC z@fNbNV9mulN0tp@4r!NMC+H4?*r@_qZL8BDmVmJBpgoAiS-d*{`=I;rnqG{@@Qokh1jI_$+gKgh zfw2l{qIOB&ump|90-o>|%s$7{qsqDo<58|V8$bRDJGU_EDxIucg)!NAq6z+`m|RPy zD6@fc29zDW{epP_D;BcZIkx+EG-Mj3z9#-P5*jXgRB@{kc}Q)eds%%#9yzB07@ityYz7W@sH;Fwx##6k;H9Efcb_&wAM6b z%T1?2MAtF0%{nlM!gh)km6{HsbT!+yeUw4;`tjm+*=#oI780O+-N;4}q2{Gv~Y^jmn2zb)D$MTRrP) mC(haLvgUGum#xS=^iQQl^IOmz+B@>!$o!4W-^l!*k@*L(;jrKU From a7eb1fbc11f7413ece5e54ce227a799be39a8bb7 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Mon, 3 Mar 2025 17:52:07 +0000 Subject: [PATCH 03/14] updated SSF and X-ray so that the scaling factor is added to the inter+intra results --- .../Framework/Jobs/StaticStructureFactor.py | 3 ++- .../Jobs/XRayStaticStructureFactor.py | 1 + ...sis_com_traj_XRayStaticStructureFactor.mda | Bin 23280 -> 24304 bytes ...is_mdmc_traj_XRayStaticStructureFactor.mda | Bin 23104 -> 24336 bytes ...lysis_short_traj_StaticStructureFactor.mda | Bin 44064 -> 44064 bytes ...s_short_traj_XRayStaticStructureFactor.mda | Bin 56680 -> 61264 bytes 6 files changed, 3 insertions(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py index 120342a91..adf0c9d64 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/StaticStructureFactor.py @@ -212,11 +212,12 @@ def finalize(self): weight_dict = get_weights(weights, nAtomsPerElement, 2) assign_weights(self._outputData, weight_dict, "ssf_intra_%s%s") assign_weights(self._outputData, weight_dict, "ssf_inter_%s%s") + assign_weights(self._outputData, weight_dict, "ssf_total_%s%s") + ssfIntra = weighted_sum(self._outputData, weight_dict, "ssf_intra_%s%s") self._outputData["ssf_intra"][:] = ssfIntra ssfInter = weighted_sum(self._outputData, weight_dict, "ssf_inter_%s%s") - self._outputData["ssf_inter"][:] = ssfInter self._outputData["ssf_total"][:] = ssfIntra + ssfInter diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py index a856094ed..4252c0428 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/XRayStaticStructureFactor.py @@ -211,6 +211,7 @@ def finalize(self): weight_dict = get_weights(asf, nAtomsPerElement, 2) assign_weights(self._outputData, weight_dict, "xssf_intra_%s%s") assign_weights(self._outputData, weight_dict, "xssf_inter_%s%s") + assign_weights(self._outputData, weight_dict, "xssf_total_%s%s") xssfIntra = weighted_sum(self._outputData, weight_dict, "xssf_intra_%s%s") self._outputData["xssf_intra"][:] = xssfIntra diff --git a/MDANSE/Tests/UnitTests/Results/structure_analysis_com_traj_XRayStaticStructureFactor.mda b/MDANSE/Tests/UnitTests/Results/structure_analysis_com_traj_XRayStaticStructureFactor.mda index 0e378288078f1516277b672f24c7f3418614dee2..018d2290ecf1be69dd3468ba81e07cd86256f5fa 100644 GIT binary patch delta 161 zcmeycmGQ$~#tE8?aT~SD*q9E4Ox!3p`2d>%(+)2XOMu;gX+;>2wK;*^!*22lqom1P zZXY&3a@@tNE6u>bz{tQ2#9#)9WDo#C5I7MGrWk%eCsly$_5@0uAitq-qHYc!q*iAkWk~Epi z?Zadtqb^42$$LX`nJNM&>x4#3uJQJnyusLIvQEf9rUfCJbwZyrGKPa>Hs^%Luxu{i R*I?QF!B2yE^8yk|@#t9ls0`VKQ%Gj75giPEhH~9dY0n-gH5KDmFfaydSkhM91eSH4$@ZbE$^BE)4i)fIl%{D$UEMOG?E_yO^ delta 129 zcmbQRkMY13#t9ls4pAGm%Gj7Dcuw3XH~9dY0n-Y15KDmFfT_Y8$l9F1zQLCB2LlvL zerVvhIm-0_<76SDE=K9ecSCZSP6SN$35}RM$J=M}24k1WJ|X{@J_K*}34O-MBoPjh Z+T0T!!?HPmKZ1F)fWHRw<`32y%m9TUEw2Co diff --git a/MDANSE/Tests/UnitTests/Results/structure_analysis_short_traj_StaticStructureFactor.mda b/MDANSE/Tests/UnitTests/Results/structure_analysis_short_traj_StaticStructureFactor.mda index 9e59188ce290ad14bf93d83304d7aa94c7e21815..40e9b4c780c51becd310116415ab1a6759082f50 100644 GIT binary patch delta 73 zcmZ2*gK5DHrVRnklP8$@Y@Xx%hIg`pyU*q;fhoe1CxrNHZb`kuHhDu2$L5F15zLz> Z)ZAd%JfUO;BUp7wSq>{$kxtDQeE`vTApQUV delta 73 zcmZ2*gK5DHrVRnklO581HqUW>!wY6y2}}_NGg?xwumKqyn;$AiFmIkvbAx5`gpwJI QV7ZdA99A$xr{;@30JAV3@c;k- diff --git a/MDANSE/Tests/UnitTests/Results/structure_analysis_short_traj_XRayStaticStructureFactor.mda b/MDANSE/Tests/UnitTests/Results/structure_analysis_short_traj_XRayStaticStructureFactor.mda index a4644dc87ddb3315e129d7825a0a11538f8f15bb..f0b186a922b88bad7b60283a453381f8efa9cabf 100644 GIT binary patch delta 1050 zcmZvbUr19?9LIOg9kz)N^Pw0BwKQsl)tHgPu79(w&`?hC@I&ylp3=(r$Wg|**c1_0*@CQ0)kouk7!Oa-IFDq=dm87x z20Xi;uEJh5s%0VZ=vqew7|af0I&qqVpO!VbLeu|8i-w_7kW=J>mZLTzG*JBwb4qy0 z*Pv~%)$A0D>o~L>ZW-&b_AJZnXzBu^+0J&9MIsS=ZY?B3I(77l#P5c??#(!QQB1c% z@KO$(X>No>Q3(uB*ub~f0vlSEh;DT^CPJ&|mF{v6>ko$kri%}vkX+}-hE^&zDNz+d zj4CsA#Pv&z3ckR5j>Ip{UkVE!>1u;Ke%B)=!Y z!Mj)vELt?V{;>=^=o>u@u?O-j@(Ga|9*HA%A$H=4%c`nahv5-OJzO9)@kU9jlMR^S 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1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py index 72b1f8b09..44a530b00 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py @@ -114,7 +114,7 @@ def test_dcsf(traj_info, qvector_grid): if any(key.startswith(j) for j in ["f(q,t)", "s(q,f)"]) ] for key in keys: - np.testing.assert_array_almost_equal( + np.testing.assert_allclose( actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"], desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"], ) @@ -156,7 +156,7 @@ def test_ccf(traj_info, qvector_grid): ] for key in keys: # reference results were not rescaled - np.testing.assert_array_almost_equal( + np.testing.assert_allclose( actual[f"/{key}"], desired[f"/{key}"], ) From 8b5f8940dc04e5a32c83030006ff9c17c4d0f70f Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Mon, 3 Mar 2025 23:42:43 +0000 Subject: [PATCH 05/14] fixed ccf and dcsf --- .../Jobs/CurrentCorrelationFunction.py | 4 ++-- .../Jobs/DynamicCoherentStructureFactor.py | 2 +- .../UnitTests/Analysis/test_scattering.py | 4 ++-- .../Tests/UnitTests/Results/ccf_com_traj.mda | Bin 25536 -> 25536 bytes .../Tests/UnitTests/Results/ccf_mdmc_traj.mda | Bin 23488 -> 23488 bytes .../UnitTests/Results/ccf_short_traj.mda | Bin 55712 -> 55712 bytes .../Tests/UnitTests/Results/dcsf_com_traj.mda | Bin 20040 -> 20040 bytes .../UnitTests/Results/dcsf_mdmc_traj.mda | Bin 20040 -> 20040 bytes .../UnitTests/Results/dcsf_short_traj.mda | Bin 35056 -> 35056 bytes 9 files changed, 5 insertions(+), 5 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py index 47713f822..11083105f 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py @@ -376,8 +376,8 @@ def finalize(self): at1, at2 = pair ni = nAtomsPerElement[at1] nj = nAtomsPerElement[at2] - self._outputData[f"j(q,t)_long_{pair_str}"][:] *= n_tot / ni * nj - self._outputData[f"j(q,t)_trans_{pair_str}"][:] *= n_tot / ni * nj + self._outputData[f"j(q,t)_long_{pair_str}"][:] *= n_tot / (ni * nj) + self._outputData[f"j(q,t)_trans_{pair_str}"][:] *= n_tot / (ni * nj) self._outputData[f"J(q,f)_long_{pair_str}"][:] = get_spectrum( self._outputData[f"j(q,t)_long_{pair_str}"], self.configuration["instrument_resolution"]["time_window"], diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py index b6bbd707c..596f26aef 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py @@ -261,7 +261,7 @@ def finalize(self): pair_str = "".join(map(str, pair)) ni = nAtomsPerElement[pair[0]] nj = nAtomsPerElement[pair[1]] - norm = n_tot / ni * nj + norm = n_tot / (ni * nj) self._outputData[f"f(q,t)_{pair_str}"] *= norm self._outputData[f"s(q,f)_{pair_str}"][:] = get_spectrum( self._outputData[f"f(q,t)_{pair_str}"], diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py index 44a530b00..71408a6d7 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py @@ -155,9 +155,9 @@ def test_ccf(traj_info, qvector_grid): i for i in desired.keys() if any([j in i for j in ["J(q,f)", "j(q,t)"]]) ] for key in keys: - # reference results were not rescaled np.testing.assert_allclose( - actual[f"/{key}"], desired[f"/{key}"], + actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"], + desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"], ) os.remove(temp_name + ".mda") diff --git a/MDANSE/Tests/UnitTests/Results/ccf_com_traj.mda 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z-s&_x?%BSjWRiN3?_RemZR`C)_Nx+TEwmieSRHukm#_2KgTP=W;Bi9kM&!P1-F-iZ#1WM z@?W5kE{K1!aN?!|0hj$`)%=pJ1I@Qt*Iyekg@?z*%EbEof!tSX-?NwR0L-mv9s5)1 zeBy&-{Vj}Wa6N*jCwF%h;MQ0{u-~bKR~);~iMoFPtAC5_mKq@y2t2?B95A8_&i9p_ zAG_iU>(y@b{80*p{JBZbJA_ZdY+l74-nL?RzPvY0kr)P;3(z|D7t;BS3szs!QYi+D zcJCTv+gJ~D4h^YoBu7$#Y`g96i`_o}i*L^Pthmht=GMr-)Nx=JU7+#Q_!1Xi3Y6UW zKF#KJ7A#45KUeAL1^8HAFrX>28Ctyy)Ohx58eoof?8o_%Q$+>jSt1B#y`CM+TU!KN zTRKHmIBvrdAHEBGBg3HE+`6OMbR&T|*0KLGvjF9DO#F(sd`W^+75*&@lT7HBF(=<_ ze# zs%C7Hzx2BWx~;Eo4OzrSV19wtu^-U+yS)!)Z72Mp>j`)JIowAeN1AN2WO+JNvRV|d zjx7raHh(s~)bJW8S&@GS*nk7LAU}9IWsO||OyL@7J@z^U{_qG{@?m}fOyf1uol>{} z<2q6mxD97OJk7t;I`-o{NAXWP77+_L*K|jDcIsZ>cEk0f(Nrjm-Q<6Uw7pgZ9z;v& TY+v*k#M0b_HsHWky5N5R!5*Cz From 729cae7160aaaa9ee0dd0cef865738e45ceb26e6 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Tue, 4 Mar 2025 00:08:05 +0000 Subject: [PATCH 06/14] fixed ndtsf reference --- .../UnitTests/Analysis/test_scattering.py | 4 ++-- MDANSE/Tests/UnitTests/Results/ndtsf.mda | Bin 52264 -> 52264 bytes 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py index 71408a6d7..8f57122ae 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py @@ -114,7 +114,7 @@ def test_dcsf(traj_info, qvector_grid): if any(key.startswith(j) for j in ["f(q,t)", "s(q,f)"]) ] for key in keys: - np.testing.assert_allclose( + np.testing.assert_array_almost_equal( actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"], desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"], ) @@ -155,7 +155,7 @@ def test_ccf(traj_info, qvector_grid): i for i in desired.keys() if any([j in i for j in ["J(q,f)", "j(q,t)"]]) ] for key in keys: - np.testing.assert_allclose( + np.testing.assert_array_almost_equal( actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"], desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"], ) 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Date: Thu, 6 Mar 2025 09:37:46 +0000 Subject: [PATCH 07/14] changed so that DCSF and CCF prefactors are ~ 1/sqrt(N_i N_j) and the weight scheme has been changed for these jobs --- .../Jobs/CurrentCorrelationFunction.py | 8 ++++---- .../Jobs/DynamicCoherentStructureFactor.py | 10 +++------- MDANSE/Src/MDANSE/Mathematics/Arithmetic.py | 13 +++++++------ .../Tests/UnitTests/Results/ccf_com_traj.mda | Bin 25536 -> 25536 bytes .../Tests/UnitTests/Results/ccf_mdmc_traj.mda | Bin 23488 -> 23488 bytes .../UnitTests/Results/ccf_short_traj.mda | Bin 55712 -> 55712 bytes .../Tests/UnitTests/Results/dcsf_com_traj.mda | Bin 20040 -> 20040 bytes .../UnitTests/Results/dcsf_mdmc_traj.mda | Bin 20040 -> 20040 bytes .../UnitTests/Results/dcsf_short_traj.mda | Bin 35056 -> 35056 bytes 9 files changed, 14 insertions(+), 17 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py index 11083105f..4e72147bf 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py @@ -13,6 +13,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # +from math import sqrt from typing import Optional import collections import itertools @@ -370,14 +371,13 @@ def finalize(self): the MDA files. """ nAtomsPerElement = self.configuration["atom_selection"].get_natoms() - n_tot = sum(nAtomsPerElement.values()) for pair in self._elementsPairs: pair_str = "".join(map(str, pair)) at1, at2 = pair ni = nAtomsPerElement[at1] nj = nAtomsPerElement[at2] - self._outputData[f"j(q,t)_long_{pair_str}"][:] *= n_tot / (ni * nj) - self._outputData[f"j(q,t)_trans_{pair_str}"][:] *= n_tot / (ni * nj) + self._outputData[f"j(q,t)_long_{pair_str}"][:] /= sqrt(ni * nj) + self._outputData[f"j(q,t)_trans_{pair_str}"][:] /= sqrt(ni * nj) self._outputData[f"J(q,f)_long_{pair_str}"][:] = get_spectrum( self._outputData[f"j(q,t)_long_{pair_str}"], self.configuration["instrument_resolution"]["time_window"], @@ -394,7 +394,7 @@ def finalize(self): ) weights = self.configuration["weights"].get_weights() - weight_dict = get_weights(weights, nAtomsPerElement, 2) + weight_dict = get_weights(weights, nAtomsPerElement, 2, c_exp=0.5) assign_weights(self._outputData, weight_dict, "j(q,t)_long_%s%s") assign_weights(self._outputData, weight_dict, "j(q,t)_trans_%s%s") assign_weights(self._outputData, weight_dict, "J(q,f)_long_%s%s") diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py index 596f26aef..2edfde95e 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py @@ -13,7 +13,7 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # - +from math import sqrt import collections import itertools @@ -249,20 +249,16 @@ def finalize(self): """ Finalizes the calculations (e.g. averaging the total term, output files creations ...) """ - nAtomsPerElement = self.configuration["atom_selection"].get_natoms() - - n_tot = sum(nAtomsPerElement.values()) weights = self.configuration["weights"].get_weights() - weight_dict = get_weights(weights, nAtomsPerElement, 2) + weight_dict = get_weights(weights, nAtomsPerElement, 2, c_exp=0.5) assign_weights(self._outputData, weight_dict, "f(q,t)_%s%s") assign_weights(self._outputData, weight_dict, "s(q,f)_%s%s") for pair in self._elementsPairs: pair_str = "".join(map(str, pair)) ni = nAtomsPerElement[pair[0]] nj = nAtomsPerElement[pair[1]] - norm = n_tot / (ni * nj) - self._outputData[f"f(q,t)_{pair_str}"] *= norm + self._outputData[f"f(q,t)_{pair_str}"] /= sqrt(ni * nj) self._outputData[f"s(q,f)_{pair_str}"][:] = get_spectrum( self._outputData[f"f(q,t)_{pair_str}"], self.configuration["instrument_resolution"]["time_window"], diff --git a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py index 6fbf86c6f..0c7848ead 100644 --- a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py +++ b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py @@ -19,7 +19,7 @@ import numpy as np -def get_weights(props: Dict[str, float], contents: Dict[str, int], dim: int): +def get_weights(props: Dict[str, float], contents: Dict[str, int], dim: int, c_exp: float = 1.0): """Calculate the scaling factors to be applied to output datasets. Returns a dictionary of scaling factors, where the @@ -43,17 +43,18 @@ def get_weights(props: Dict[str, float], contents: Dict[str, int], dim: int): weights = {} + n_atms = sum(contents[el] for el in props) cartesianProduct = itertools.product(props, repeat=dim) for elements in cartesianProduct: - atom_number_product = np.prod([contents[el] for el in elements]) + atom_conc_product = np.prod([contents[el] / n_atms for el in elements]) property_product = np.prod(np.array([props[el] for el in elements]), axis=0) - factor = atom_number_product * property_product - # E.g. for property b_coh, 5 Cu atoms and dim=2 - # factor = 5*5 * b_coh(Cu)*b_coh(Cu) + factor = atom_conc_product**c_exp * property_product + # E.g. for property b_coh, 5 Cu atoms, 100 total atoms, and dim=2 + # factor = (5*5/(100*100))**c_exp * b_coh(Cu)*b_coh(Cu) weights[elements] = np.float64(np.copy(factor)) - normFactor += factor + normFactor += atom_conc_product * property_product normalise = True try: diff --git 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z_c{I6{J09I4cxgT@3_M&j9T7t#kV>T5BIF^uVI^$1owrChw`i}hFxOq?28^Ex_&@QWx`6-y From 91357ff7380a259551f38859c917a854c499fbae Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 6 Mar 2025 09:47:06 +0000 Subject: [PATCH 08/14] applied ruff and updated docstring --- MDANSE/Src/MDANSE/Mathematics/Arithmetic.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py index 0c7848ead..f67c0f22c 100644 --- a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py +++ b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py @@ -19,7 +19,9 @@ import numpy as np -def get_weights(props: Dict[str, float], contents: Dict[str, int], dim: int, c_exp: float = 1.0): +def get_weights( + props: Dict[str, float], contents: Dict[str, int], dim: int, c_exp: float = 1.0 +): """Calculate the scaling factors to be applied to output datasets. Returns a dictionary of scaling factors, where the @@ -33,6 +35,9 @@ def get_weights(props: Dict[str, float], contents: Dict[str, int], dim: int, c_e Dictionary of numbers of atoms in an object dim : int number of atom types in the label of the output datasets (e.g. 1 for "O", 2 for "CuCu") + c_exp : float + The exponent the at the product of the concentrations are taken + to (e.g. (c_i * c_j)**0.5 which is used for DCSF jobs). Returns ------- From eb16a9f90d3b112e4f18e26992cabe6f179e6e69 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 6 Mar 2025 09:52:27 +0000 Subject: [PATCH 09/14] fixed ndtsf --- .../NeutronDynamicTotalStructureFactor.py | 14 ++++++++------ MDANSE/Tests/UnitTests/Results/ndtsf.mda | Bin 52264 -> 52264 bytes 2 files changed, 8 insertions(+), 6 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py index d50acc3b7..7e31c1e2c 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py @@ -13,9 +13,9 @@ # You should have received a copy of the GNU General Public License # along with this program. If not, see . # +from math import sqrt import collections import itertools -from typing import List import numpy as np @@ -400,14 +400,16 @@ def finalize(self): bj = self.configuration["trajectory"]["instance"].get_atom_property( pair[1], "b_coherent" ) - cij = nAtomsPerElement[pair[0]] * nAtomsPerElement[pair[1]] * norm_natoms**2 + sqrt_cij = sqrt( + nAtomsPerElement[pair[0]] * nAtomsPerElement[pair[1]] * norm_natoms**2 + ) if pair[0] == pair[1]: # Add a factor 2 if the two elements are different - self._outputData[f"f(q,t)_coh_{pair_str}"] *= bi * bj * cij - self._outputData[f"s(q,f)_coh_{pair_str}"] *= bi * bj * cij + self._outputData[f"f(q,t)_coh_{pair_str}"] *= bi * bj * sqrt_cij + self._outputData[f"s(q,f)_coh_{pair_str}"] *= bi * bj * sqrt_cij else: - self._outputData[f"f(q,t)_coh_{pair_str}"] *= 2 * bi * bj * cij - self._outputData[f"s(q,f)_coh_{pair_str}"] *= 2 * bi * bj * cij + self._outputData[f"f(q,t)_coh_{pair_str}"] *= 2 * bi * bj * sqrt_cij + self._outputData[f"s(q,f)_coh_{pair_str}"] *= 2 * bi * bj * sqrt_cij self._outputData["f(q,t)_coh_total"][:] += self._outputData[ f"f(q,t)_coh_{pair_str}" diff --git a/MDANSE/Tests/UnitTests/Results/ndtsf.mda b/MDANSE/Tests/UnitTests/Results/ndtsf.mda index d7522ebe323c7e381ebd1ec630f39586a18973b3..28ee48742d57d86001208a94f667bc1936d81f74 100644 GIT binary patch delta 9517 zcmaKxXFQhg|A&p#EjueEH!@RHlG1e=l?urSDG`xKGO`<&nT9ehp_HwRlu_n+*+oRi zh$4z2nPoQo^>v;7p8X$rz0cz~J`cQJ9^CG<80NGX=4>}sn)5lkom;j$I1+TW9eGb# ztr=-{Zk|p%?RIRxn)y zW&0+DanS~w6{>6fN^}lBqN&n%Cue#rTd8{S2%k2;37e{|cA3Dy6?RqA-{0PcoO%kl z#iOOU?TUc37E8_^OA=hwf9HRPuN+h`lZGi@%0Z1Zr;Ev& z<=xglR}E6zc&>AdqyRs&M&q7`k3ez3%cIwC<%08smiZB!C1ba=XK*LflYF$Hd*CD7 z!m|6U@P%)1^#*ugm}?bzMlk41ewjKz8*${bQGJlM+d%TdZODc5!5mz?sf&-b)rOZrw$zDx3IV$-v;Y4jfqg*9(Y>n%?X$GK^VM(&Zv5al~htb#U9V74$wv% z`DRq_QpWfdcaeMoAAf1Ku~HbtHb%PCJbnKYW=5;4#q5#=9xiQ0q7^OxZ5fIq|Ni2E zzrDW7)26RcE%1;<#=}n|olsC&;rXkeet7L!!Wq6BEaW=c6N_zo)BxIuFZ#Cs1xKg@ 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z!0z=)*i2>yJREN@W|Ce6Bcq*nh!>Q@W-BSTY?JrUKK~g1$PFHVHbHUZt5SW@?mCf+ zp7C(rD~^fjG@cH-zh|%WtIvjE{9*4rTsmQeP3)=II2M35;(vp5hz^KF%_K$CML}VW zFP1#}lHs_$_<%-QBGhPZ_V~TwIpnkK*{N&C2+*FSIP#_b^!W0D!xcJ3?=C06_mkXK zzJ9q-erJFgt4s=9W9)f2@oPVvxwRrM>MJ`y8*${TQ+;o`pGLKR3RF*C%`x{h4~lG! zbGqN32OI0%uR84>f~_?tKKAY425A4`_#XiU1Jr>h_RQZB@&e(rLv-WA&q837YX9JS zzj#>GF+HAgq!jAA^0zZ9O=D;yj{GL7-|-0ZT@_Idz28UO!DOF8TeW;goUIl_cxaQz(WuCc06kb!0t&Vi*2XHZ*qV>BwtJSff>2ci}k!YOpud0!w1$0 zzs&&;iHHWj=A?8PyqZ|LbZsqO2Q|NGComm-0!1F2 za64l6334#FKTcmO1w^Th_}`!oHc|(6eFI|G+8VL&L)U`H*Ao~E@9g^O^KYSI*1F*j z9$SF2mh~{ZqX$5no#MzZ`@Y=c%Lm4@%2FohyP-gMwW{g)VaS{@99?^B6oy!N-1O4t zBGnB$rLI`20JK>tj{HwlZ=kHut}_DQ|J90lss0fpAS zPw!Hzuzqn^oN%unD-nW%^U^KQ?YN9m-O9CKAZ+I1RI?w&uzD+IR(4Z$^pYBLRA%TJnVsgC`7Wu>gq zVaAnq`&*$)=fW#ilMk4P&np4<)%4`8N6b$?CrE;z5y9gQD{z4JdWs{zjq1e{y%weU zdSPa?bnn`{0hlf7_&%|C64IOsxxc0};ADVN*T-fqXFxrWNI-!kb-=7o?>GF>4Kdd$}3A9riapd#->9v;+h)L(iNtc#ly-sF!o6inoYKO}b gzMUR|(jQ;Q1;~nmkzZNWTa4@g+6O6)d?l*?Kg$Z$EC2ui From 36373ff1911ec87fa350ab049d8993624dd30232 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 6 Mar 2025 10:24:54 +0000 Subject: [PATCH 10/14] Update MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com> Signed-off-by: Chi Cheng --- .../MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py index 7e31c1e2c..9d7c074d0 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py @@ -419,7 +419,7 @@ def finalize(self): ][:] # Compute incoherent functions and structure factor - for element, number in list(nAtomsPerElement.items()): + for element, number in nAtomsPerElement.items(): bi = self.configuration["trajectory"]["instance"].get_atom_property( element, "b_incoherent2" ) From 4dfde790b923e0ebc69e5215d6e46e34eed2104e Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 6 Mar 2025 12:07:14 +0000 Subject: [PATCH 11/14] updated NDTSF so that the unweighted partials can be plotted like with DCSF and DISF using the apply weight option in the plotter --- .../NeutronDynamicTotalStructureFactor.py | 52 ++++++++++++------ .../UnitTests/Analysis/test_scattering.py | 3 +- MDANSE/Tests/UnitTests/Results/ndtsf.mda | Bin 52264 -> 52264 bytes .../MDANSE_GUI/Tabs/Models/PlottingContext.py | 6 +- 4 files changed, 39 insertions(+), 22 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py index 9d7c074d0..3bd0d06a1 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py @@ -405,32 +405,48 @@ def finalize(self): ) if pair[0] == pair[1]: # Add a factor 2 if the two elements are different - self._outputData[f"f(q,t)_coh_{pair_str}"] *= bi * bj * sqrt_cij - self._outputData[f"s(q,f)_coh_{pair_str}"] *= bi * bj * sqrt_cij + self._outputData[f"f(q,t)_coh_{pair_str}"].scaling_factor *= ( + bi * bj * sqrt_cij + ) + self._outputData[f"s(q,f)_coh_{pair_str}"].scaling_factor *= ( + bi * bj * sqrt_cij + ) else: - self._outputData[f"f(q,t)_coh_{pair_str}"] *= 2 * bi * bj * sqrt_cij - self._outputData[f"s(q,f)_coh_{pair_str}"] *= 2 * bi * bj * sqrt_cij + self._outputData[f"f(q,t)_coh_{pair_str}"].scaling_factor *= ( + 2 * bi * bj * sqrt_cij + ) + self._outputData[f"s(q,f)_coh_{pair_str}"].scaling_factor *= ( + 2 * bi * bj * sqrt_cij + ) - self._outputData["f(q,t)_coh_total"][:] += self._outputData[ - f"f(q,t)_coh_{pair_str}" - ][:] - self._outputData["s(q,f)_coh_total"][:] += self._outputData[ - f"s(q,f)_coh_{pair_str}" - ][:] + self._outputData["f(q,t)_coh_total"][:] += ( + self._outputData[f"f(q,t)_coh_{pair_str}"][:] + * self._outputData[f"f(q,t)_coh_{pair_str}"].scaling_factor + ) + self._outputData["s(q,f)_coh_total"][:] += ( + self._outputData[f"s(q,f)_coh_{pair_str}"][:] + * self._outputData[f"s(q,f)_coh_{pair_str}"].scaling_factor + ) # Compute incoherent functions and structure factor for element, number in nAtomsPerElement.items(): bi = self.configuration["trajectory"]["instance"].get_atom_property( element, "b_incoherent2" ) - self._outputData[f"f(q,t)_inc_{element}"][:] *= bi * number * norm_natoms - self._outputData[f"s(q,f)_inc_{element}"][:] *= bi * number * norm_natoms - self._outputData["f(q,t)_inc_total"][:] += self._outputData[ - f"f(q,t)_inc_{element}" - ][:] - self._outputData["s(q,f)_inc_total"][:] += self._outputData[ - f"s(q,f)_inc_{element}" - ][:] + self._outputData[f"f(q,t)_inc_{element}"].scaling_factor *= ( + bi * number * norm_natoms + ) + self._outputData[f"s(q,f)_inc_{element}"].scaling_factor *= ( + bi * number * norm_natoms + ) + self._outputData["f(q,t)_inc_total"][:] += ( + self._outputData[f"f(q,t)_inc_{element}"][:] + * self._outputData[f"f(q,t)_inc_{element}"].scaling_factor + ) + self._outputData["s(q,f)_inc_total"][:] += ( + self._outputData[f"s(q,f)_inc_{element}"][:] + * self._outputData[f"s(q,f)_inc_{element}"].scaling_factor + ) # Compute total F(Q,t) = inc + coh self._outputData["f(q,t)_total"][:] = ( diff --git a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py index 8f57122ae..fa4260d5b 100644 --- a/MDANSE/Tests/UnitTests/Analysis/test_scattering.py +++ b/MDANSE/Tests/UnitTests/Analysis/test_scattering.py @@ -330,7 +330,8 @@ def test_ndtsf(disf, dcsf, qvector_grid): ] for key in keys: np.testing.assert_array_almost_equal( - actual[f"/{key}"], desired[f"/{key}"], + actual[f"/{key}"] * actual[f"/{key}"].attrs["scaling_factor"], + desired[f"/{key}"] * desired[f"/{key}"].attrs["scaling_factor"], ) os.remove(temp_name + ".mda") diff --git a/MDANSE/Tests/UnitTests/Results/ndtsf.mda b/MDANSE/Tests/UnitTests/Results/ndtsf.mda index 28ee48742d57d86001208a94f667bc1936d81f74..02e3ed6b805e48f96af8f29f23c87ea1e5062ed0 100644 GIT binary patch delta 13994 zcma)ic{o+U|G%x$sz{-Q(kiqll{7;VCD~h)$dU-TS+c~jlx$_q5+YeEEy&&+M1(?% zk`!7j(UmAg`JQ{6$>;Mtzvub<{PTWZ^IFc#9QVx3xi=$*HzS7kuH#hx%?|6Vt)1k} zBE+X}$;q8+#?8OQUf$K*UfwuIeEMsi34Uy*`UIsl>z+_Vsl+BpQwzBNvI$r+W@E`W%!aX+7eeB{ zvSHx7VSD}$6GE9^U;LV=3r?yCcG~%!4W)18Hg5dLhSefpua-AX=pMF@?NFt3i!(NL zPoXXt|77DStaI@mq??OIyU5y(eH`AF`?5eDkc#%0Q>MA?F}7lxFuB~$EcJI zUnLk7C`C=^-YJcauA*klza%)`vE^#LpE%#DXm&~mJNA3KaKDnSk8_hCDs!gk3Dd5rS7lzuDFxG{!pQ_ zLR}tH)ATC(;Ozs{eZ-wRvSH@3RO~Bv#Y6~uN&;Pd<>b;<;+6AG>6zQCs52|X%icE3tp(dkKL+1l{w#ARv<1yr4Q4JL$EAD_sdq5hM@rR}#Zt)gaR z<#Kybe>QBDGO3bPn$TsXs|?Mdrrt(>^O1b2V>h_&HHMvJLu5PDy;*QV7qNEGHmRHX zhqinWq>;gfr=srtc(#kWg`z#v_}pH7g*lD9N!;11GKBbrH&x~~^Y(1dxx3AUo8L8f 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zoXf;;9~Mm6tvrv&f)8$gpgL{R4j1X;ALx+(;!0$qC-^zscf9ny-o8K=hEZ7vOBkC# zp#*Q$FG;3wSHK8(_0Au@T|cMIoc0VMGTx*A3B0gRW*zIm}njV%E)^K!_}d_XHn}`x=wcePyIfDE!Kx)2Q$X^z5=XJjC-DCfUHY zr>VoRg5y@z`c;$x5GTBFfDlyhfu7i*m7z#)sQ9kk_0`K@2<`f`_G7`2rMiiKE~o@< zH)YIUK-3zP6Gmjyo^YMu&^ut4VF;}(nZtE~)D6$X` za@+&Fi2Mg2_k>`G4=8R=M;7yPq27I?X|tSC7<i@W4ZbrsHfk3xa^-oLt~W#-+nLT4{0cbH@Tw6E_=O!RSvf;Zl}daaBPm%E;!^d+;@;Eg~OMc6tg33kuX7RU}!w#J}m3{I-7aC92$CabHh~9fXSW! diff --git a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlottingContext.py b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlottingContext.py index 8266bcbec..bd4d76f56 100644 --- a/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlottingContext.py +++ b/MDANSE_GUI/Src/MDANSE_GUI/Tabs/Models/PlottingContext.py @@ -290,7 +290,7 @@ def standard_items(self, key: int) -> List["QStandardItem"]: "Colour", "Line style", "Marker", - "Scaling", + "Apply weights?", ] plotting_column_index = { label: number for number, label in enumerate(plotting_column_labels) @@ -396,7 +396,7 @@ def datasets(self) -> Dict: ) set_scaling = ( self.itemFromIndex( - self.index(row, plotting_column_index["Scaling"]) + self.index(row, plotting_column_index["Apply weights?"]) ).checkState() == Qt.CheckState.Checked ) @@ -453,7 +453,7 @@ def add_dataset(self, new_dataset: SingleDataset): temp = items[plotting_column_index["Use it?"]] temp.setCheckable(True) temp.setCheckState(Qt.CheckState.Checked) - temp = items[plotting_column_index["Scaling"]] + temp = items[plotting_column_index["Apply weights?"]] temp.setEditable(False) temp.setCheckable(True) temp.setCheckState(Qt.CheckState.Checked) From 6fe65403f1bad82feae5b12935eea15e389e5b57 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 6 Mar 2025 14:16:09 +0000 Subject: [PATCH 12/14] refactored code --- .../Jobs/CurrentCorrelationFunction.py | 2 +- .../Jobs/DynamicCoherentStructureFactor.py | 2 +- .../NeutronDynamicTotalStructureFactor.py | 22 ++++++------------- MDANSE/Src/MDANSE/Mathematics/Arithmetic.py | 6 ++--- 4 files changed, 12 insertions(+), 20 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py index 4e72147bf..41aaa4bc2 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/CurrentCorrelationFunction.py @@ -394,7 +394,7 @@ def finalize(self): ) weights = self.configuration["weights"].get_weights() - weight_dict = get_weights(weights, nAtomsPerElement, 2, c_exp=0.5) + weight_dict = get_weights(weights, nAtomsPerElement, 2, conc_exp=0.5) assign_weights(self._outputData, weight_dict, "j(q,t)_long_%s%s") assign_weights(self._outputData, weight_dict, "j(q,t)_trans_%s%s") assign_weights(self._outputData, weight_dict, "J(q,f)_long_%s%s") diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py index 2edfde95e..e04b575dc 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/DynamicCoherentStructureFactor.py @@ -251,7 +251,7 @@ def finalize(self): """ nAtomsPerElement = self.configuration["atom_selection"].get_natoms() weights = self.configuration["weights"].get_weights() - weight_dict = get_weights(weights, nAtomsPerElement, 2, c_exp=0.5) + weight_dict = get_weights(weights, nAtomsPerElement, 2, conc_exp=0.5) assign_weights(self._outputData, weight_dict, "f(q,t)_%s%s") assign_weights(self._outputData, weight_dict, "s(q,f)_%s%s") for pair in self._elementsPairs: diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py index 3bd0d06a1..d742d5244 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py @@ -403,21 +403,13 @@ def finalize(self): sqrt_cij = sqrt( nAtomsPerElement[pair[0]] * nAtomsPerElement[pair[1]] * norm_natoms**2 ) - - if pair[0] == pair[1]: # Add a factor 2 if the two elements are different - self._outputData[f"f(q,t)_coh_{pair_str}"].scaling_factor *= ( - bi * bj * sqrt_cij - ) - self._outputData[f"s(q,f)_coh_{pair_str}"].scaling_factor *= ( - bi * bj * sqrt_cij - ) - else: - self._outputData[f"f(q,t)_coh_{pair_str}"].scaling_factor *= ( - 2 * bi * bj * sqrt_cij - ) - self._outputData[f"s(q,f)_coh_{pair_str}"].scaling_factor *= ( - 2 * bi * bj * sqrt_cij - ) + pre_fac = 2 if pair[0] == pair[1] else 1 + self._outputData[f"f(q,t)_coh_{pair_str}"].scaling_factor *= ( + pre_fac * bi * bj * sqrt_cij + ) + self._outputData[f"s(q,f)_coh_{pair_str}"].scaling_factor *= ( + pre_fac * bi * bj * sqrt_cij + ) self._outputData["f(q,t)_coh_total"][:] += ( self._outputData[f"f(q,t)_coh_{pair_str}"][:] diff --git a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py index f67c0f22c..8c117ad08 100644 --- a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py +++ b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py @@ -20,7 +20,7 @@ def get_weights( - props: Dict[str, float], contents: Dict[str, int], dim: int, c_exp: float = 1.0 + props: Dict[str, float], contents: Dict[str, int], dim: int, conc_exp: float = 1.0 ): """Calculate the scaling factors to be applied to output datasets. @@ -35,7 +35,7 @@ def get_weights( Dictionary of numbers of atoms in an object dim : int number of atom types in the label of the output datasets (e.g. 1 for "O", 2 for "CuCu") - c_exp : float + conc_exp : float The exponent the at the product of the concentrations are taken to (e.g. (c_i * c_j)**0.5 which is used for DCSF jobs). @@ -54,7 +54,7 @@ def get_weights( atom_conc_product = np.prod([contents[el] / n_atms for el in elements]) property_product = np.prod(np.array([props[el] for el in elements]), axis=0) - factor = atom_conc_product**c_exp * property_product + factor = atom_conc_product**conc_exp * property_product # E.g. for property b_coh, 5 Cu atoms, 100 total atoms, and dim=2 # factor = (5*5/(100*100))**c_exp * b_coh(Cu)*b_coh(Cu) From aaf3f7c892d2ff1c609b45933b16311495f2a5ea Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 6 Mar 2025 14:17:12 +0000 Subject: [PATCH 13/14] corrected comment --- MDANSE/Src/MDANSE/Mathematics/Arithmetic.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py index 8c117ad08..b0f3a9c81 100644 --- a/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py +++ b/MDANSE/Src/MDANSE/Mathematics/Arithmetic.py @@ -56,7 +56,7 @@ def get_weights( factor = atom_conc_product**conc_exp * property_product # E.g. for property b_coh, 5 Cu atoms, 100 total atoms, and dim=2 - # factor = (5*5/(100*100))**c_exp * b_coh(Cu)*b_coh(Cu) + # factor = (5*5/(100*100))**conc_exp * b_coh(Cu)*b_coh(Cu) weights[elements] = np.float64(np.copy(factor)) normFactor += atom_conc_product * property_product From f67cbe6158b62dccf97570d38cb6a7b6f82e123a Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Thu, 6 Mar 2025 18:19:23 +0000 Subject: [PATCH 14/14] fixed refactor --- .../MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py index d742d5244..e00132bc2 100644 --- a/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py +++ b/MDANSE/Src/MDANSE/Framework/Jobs/NeutronDynamicTotalStructureFactor.py @@ -403,7 +403,7 @@ def finalize(self): sqrt_cij = sqrt( nAtomsPerElement[pair[0]] * nAtomsPerElement[pair[1]] * norm_natoms**2 ) - pre_fac = 2 if pair[0] == pair[1] else 1 + pre_fac = 1 if pair[0] == pair[1] else 2 self._outputData[f"f(q,t)_coh_{pair_str}"].scaling_factor *= ( pre_fac * bi * bj * sqrt_cij )