From 791081034cd61627c3b844f4ff55d07de68dfbad Mon Sep 17 00:00:00 2001 From: "pascale.noyret" Date: Tue, 30 Apr 2019 14:10:28 +0200 Subject: [PATCH] pour eviter les globaux dans les interactions --- Vimmp/cata_Vimmp.py | 41 ++++++++++++++++++++++++++++------------- 1 file changed, 28 insertions(+), 13 deletions(-) diff --git a/Vimmp/cata_Vimmp.py b/Vimmp/cata_Vimmp.py index 94930293..d708ce2e 100644 --- a/Vimmp/cata_Vimmp.py +++ b/Vimmp/cata_Vimmp.py @@ -154,27 +154,42 @@ Study = OPER(nom = 'Study', sd_prod = StudySD, Bonded_Interactions = FACT( statut='o', max = "**", - Type_Of_Bonded_Interaction = SIMP( statut='o', typ='TXM', into=['No', 'Covalent Bond Length', 'FENE', 'Covalent Bond Angle', 'Dihedral Angles', 'Improper Dihedral', 'Frozen Motion' ], defaut='No', position='global'), + #Type_Of_Bonded_Interaction = SIMP( statut='o', typ='TXM', into=['No', 'Covalent Bond Length', 'FENE', 'Covalent Bond Angle', 'Dihedral Angles', 'Improper Dihedral', 'Frozen Motion' ], defaut='No', position='global'), + Type_Of_Bonded_Interaction = SIMP( statut='o', typ='TXM', into=['No', 'Covalent Bond Length', 'FENE', 'Covalent Bond Angle', 'Dihedral Angles', 'Improper Dihedral', 'Frozen Motion' ], defaut='No'), #La saisie de l'ensemble des liaisons d'un meme type peut se faire ds le meme bloc (soit ds un fichier, soit manuelle) #Une seule valeur de distante? est a saisir pour l'ensemble # bloc_covalent_1 = BLOC( condition = 'Type_Of_Bonded_Interaction in ("Covalent Bond Length","FENE")', # Name_of_Bonded_Particle = SIMP( statut='o', typ=BondedParticle), # ), # fin bloc_covalent_1 - - bloc_covalent_length_and_angle = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Length" or Type_Of_Bonded_Interaction == "Covalent Bond Angle"', - Bond_Parameters = FACT( statut='o', max="**", - Apply_To_Bonded_Particles = SIMP( statut='o', max='**', typ=BondedParticle), - Spring_Stifness = SIMP( statut='o', typ='R', val_min=0), - bloc_covalent_length = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Length"', - Mean_Bond_Length = SIMP( statut='o', typ='R', val_min=0), - ), # fin Bond_Length_Parameters - bloc_covalent_angle = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Angle"', - Mean_Bond_Angle = SIMP( statut='o', typ='R', val_min=0), - ), # fin Bond_Length_Parameters - ), # fin Bond_Length_Parameters + bloc_covalent_length = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Length"', + Interaction_Length_Parameters = FACT( statut='o', max="**", + Apply_To_Bonded_Particles = SIMP( statut='o', max='**', typ=BondedParticle), + Spring_Stifness = SIMP( statut='o', typ='R', val_min=0), + Mean_Bond_Length = SIMP( statut='o', typ='R', val_min=0), + ), # fin Interation_Length_Parameters + ), # fin Bond_Length_Parameters + bloc_covalent_angle = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Angle"', + Interaction_Angles_Parameters = FACT( statut='o', max="**", + Apply_To_Bonded_Particles = SIMP( statut='o', max='**', typ=BondedParticle), + Spring_Stifness = SIMP( statut='o', typ='R', val_min=0), + Mean_Bond_Angle = SIMP( statut='o', typ='R', val_min=0), + ), # fin Interation_Angles_Parameters ), # fin bloc_covalent_length_and_angle + #bloc_covalent_length_and_angle = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Length" or Type_Of_Bonded_Interaction == "Covalent Bond Angle"', + # Bond_Parameters = FACT( statut='o', max="**", + # Apply_To_Bonded_Particles = SIMP( statut='o', max='**', typ=BondedParticle), + # Spring_Stifness = SIMP( statut='o', typ='R', val_min=0), + # bloc_covalent_length = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Length"', + # Mean_Bond_Length = SIMP( statut='o', typ='R', val_min=0), + # ), # fin Bond_Length_Parameters + # bloc_covalent_angle = BLOC( condition = 'Type_Of_Bonded_Interaction == "Covalent Bond Angle"', + # Mean_Bond_Angle = SIMP( statut='o', typ='R', val_min=0), + # ), # fin Bond_Length_Parameters + # ), # fin Bond_Length_Parameters + #), # fin bloc_covalent_length_and_angle + bloc_FENE = BLOC( condition = 'Type_Of_Bonded_Interaction == "FENE"', Applies_To_All_Particles = SIMP( statut='o', typ=bool, defaut=True), bloc_not_on_all = BLOC( condition = 'Applies_To_All_Particles == False', -- 2.39.2