From 082a3694e210ea8f89fec21a8ed5de627828fe55 Mon Sep 17 00:00:00 2001 From: fabrice <fabrice.allain@pasteur.fr> Date: Fri, 11 Mar 2016 18:25:55 +0100 Subject: [PATCH] Def_upper_bound set to 5 A --- ariaec/conf/aria_ec.ini | 2 +- ariaec/econverter.py | 5 ++++- ariaec/econverter.pyc | Bin 27429 -> 27497 bytes ariaec/protmap.py | 4 +--- ariaec/protmap.pyc | Bin 45110 -> 45056 bytes version.py | 2 +- 6 files changed, 7 insertions(+), 6 deletions(-) diff --git a/ariaec/conf/aria_ec.ini b/ariaec/conf/aria_ec.ini index 0b05166..d47d9cf 100644 --- a/ariaec/conf/aria_ec.ini +++ b/ariaec/conf/aria_ec.ini @@ -53,7 +53,7 @@ groupby_method: min ; Parameters below used only when distance_type is set to "fixed" restraint_distance: 2.5 lower_bound: 1.0 -def_upper_bound: 4.0 +def_upper_bound: 5.0 ; Specific tresholds only for unambig restraints ca_upper_bound: 7.0 cb_upper_bound: 7.0 diff --git a/ariaec/econverter.py b/ariaec/econverter.py index cfbfd10..ea62118 100644 --- a/ariaec/econverter.py +++ b/ariaec/econverter.py @@ -485,7 +485,9 @@ class AriaEcXMLConverter(AriaXMLConverter): :param scoremap: sorted list of contacts :return: """ - # Number of selected contacts + # Number of selected contact + # If there isn't enough contacts in input contact map after filtering + # step, change nb_c nb_c = nb_c if nb_c < len(contactmap.contactset()) else len( contactmap.contactset()) @@ -652,6 +654,7 @@ class AriaEcXMLConverter(AriaXMLConverter): } xml_file = self.settings.infra["xml"] + "/" + "_".join(( self.outprefix, listname)) + ".xml" + logger.info("Write %d xml distance restraints in %s" % (nb_c, xml_file)) self.write_dist_xml(restraint_dict, xml_file) return xml_file, pair_list diff --git a/ariaec/econverter.pyc b/ariaec/econverter.pyc index 12fd3dfe9c8a55270612d758122c6bc87f40bac5..1e89d37d3a6835f86c91c4bcacca99b2cd3c8bbe 100644 GIT binary patch delta 280 zcmZ2_jq&9*Mt0`Uyj*9#KibHiY0ua^xzOI6QE&1}`vgY4&0G$zn1P(H&N0Gz49!do 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+70,6 @@ class Map(pd.DataFrame): self.sym = sym self.desc = desc - - def sortedset(self, human_idx=False): # Remove duplicate in sort_list n = 1 if human_idx else 0 diff --git a/ariaec/protmap.pyc b/ariaec/protmap.pyc index 53032a74ad2c6c3e5e53856f5b9c34f2eb8551d1..f99062db6e3547d723a669c9252b023a9f829c85 100644 GIT binary patch delta 7111 zcmbtZd2p21k^kOE8X*ZGAz4Bvy3ue*0t_tJoHk&<fbrunh-3IP^GO<cF3o(xlEIb< z?3!Rh8Mhq=40gbn5HQA7lY=C?W!BCnalDH+cB-;T)-0RUrYf%5_(-J^I~!;F*ALAI zitInDLalf7>(_Vp`}pQH&tum-)mgtQ%wOAjZBxLy{*%pr7w=S7^6HW5w}zD!^jhH@ zD^hNCPOwyv=UG;`!s@HEIxDT~(<-a4+Ul#ZI%{Ml*9zBKk%?C4L_RRa3g%hiIxA9d zb=F&v2CK8diZoiCjcH;{R$sH#*<v{bR^KGcX|?t#tJ7x%^DU=%*y@{Xb@QbK)_%*{ zXIWc1r&z(UmNP|G3)8Dpt>8GznJTMA>D6ggu-I~@$?Ev@YMT`-8KF>`UTwF6w~efp zjjYymc38o3tJ|`I6GqlLr$YzpeHAp$bA&E=>T^Phb(Z=!&mN`nX=C;QRg}7#{h?BY zbj3T{JB~MXKIP?3QYAD!*Eh2m3#9<JF>rGjMBJgcqpL85{)4t_>k=O58h~0l((PB3 z^g-??s+!&(^TUbv^K#O|z^i<@{Kp08wUf5%CUgzGnKxr{HLvJ$20mP%ajBcfpm!i* 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