# Changeset 1097

Ignore:
Timestamp:
Oct 10, 2013 10:35:50 AM (8 years ago)
Message:

mods to restraint GUI & LS output for restraints
correct torsion & Ramachandran penalties

Location:
trunk
Files:
4 edited

Unmodified
Removed
• ## trunk/GSASIImath.py

 r1096 XYZ[j] -= x tor = getRestTorsion(XYZ,Amat) p,d1 = calcTorsionEnergy(tor,Coeff) p1,d1 = calcTorsionEnergy(tor,Coeff) XYZ[j] += 2*x tor = getRestTorsion(XYZ,Amat) p,d2 = calcTorsionEnergy(tor,Coeff) p2,d2 = calcTorsionEnergy(tor,Coeff) XYZ[j] -= x deriv[j][i] = (d2-d1)/(2*dx) deriv[j][i] = (p2-p1)/(2*dx) return deriv.flatten() XYZ[j] -= x phi,psi = getRestRama(XYZ,Amat) p,d1 = calcRamaEnergy(phi,psi,Coeff) p1,d1 = calcRamaEnergy(phi,psi,Coeff) XYZ[j] += 2*x phi,psi = getRestRama(XYZ,Amat) p,d2 = calcRamaEnergy(phi,psi,Coeff) p2,d2 = calcRamaEnergy(phi,psi,Coeff) XYZ[j] -= x deriv[j][i] = (d2-d1)/(2*dx) deriv[j][i] = (p2-p1)/(2*dx) return deriv.flatten()
• ## trunk/GSASIIphsGUI.py

 r1076 PhaseName = rd.Phase['General']['Name'] print 'Read phase '+str(PhaseName)+' from file '+str(G2frame.lastimport) print rd.Phase['Atoms'] atomData = data['Atoms'] for atom in rd.Phase['Atoms'][:5]: print atom for atom in atomData[:5]: print atom return