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====== m ======
**[//marquardt_constant// !E]…**
Allows for changing the Marquardt constants, the Simulated_Annealing_1 macro changes the Marquardt constants as follows:
load marquardt_constant { 0 1 }
**[//min_r// #] [//max_r// #]**
Defines the minimum and maximum radii for calculating bond lengths. //min_r// and //max_r// are by default set to 0 and 3.2 Å respectively.
**[//mixture_density_g_on_cm3// !E]**
Calculates the density of the mixture assuming a packing density of 1, see also //[[#k038|mixture_MAC]]////.//
**[//mixture_MAC// !E]**
Calculates the mass absorption coefficient in cm2/g for a mixture as follows:
{{techref_files:image160.gif?160x45}}where //w//i and (//m/////r//)i is the weight percent and //phase_MAC// of phase i respectively. Errors are reported for //phase_MAC// and //mixture_MAC//.
The following example provides phase and mixture mass absorption coefficients.
xdd...
mixture_MAC 0
str...
phase_MAC 0
The macros Mixture_LAC_1_on_cm, Phase_LAC_1_on_cm and Phase_Density_g_on_cm3 calculates the mixture and phase linear absorption coefficients (for a packing density of 1) and phase density, for example:
xdd...
Mixture_LAC_1_on_cm(0)
str...
Phase_Density_g_on_cm3(0)
Phase_LAC_1_on_cm(0)
Errors for these quantities are also calculated. Mass absorption coefficients obtained from NIST at [[http://physics.nist.gov/PhysRefData/XrayMassCoef|http://physics.nist.gov/]][[http://physics.nist.gov/PhysRefData/XrayMassCoef|P]][[http://physics.nist.gov/PhysRefData/XrayMassCoef|hysRefData/XrayMassCoef]] are used to calculate //mixture_MAC// and //phase_MAC//.