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+ | ====== m ====== | ||
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+ | **[// | ||
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+ | Allows for changing the Marquardt constants, the Simulated_Annealing_1 macro changes the Marquardt constants as follows: | ||
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+ | load marquardt_constant { 0 1 } | ||
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+ | **[// | ||
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+ | 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. | ||
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+ | **[// | ||
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+ | Calculates the density of the mixture assuming a packing density of 1, see also // | ||
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+ | **[// | ||
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+ | Calculates the mass absorption coefficient in cm< | ||
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+ | < | ||
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+ | The following example provides phase and mixture mass absorption coefficients. | ||
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+ | xdd... | ||
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+ | mixture_MAC 0 | ||
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+ | str... | ||
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+ | phase_MAC 0 | ||
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+ | The macros Mixture_LAC_1_on_cm, | ||
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+ | xdd... | ||
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+ | Mixture_LAC_1_on_cm(0) | ||
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+ | str... | ||
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+ | Phase_Density_g_on_cm3(0) | ||
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+ | Phase_LAC_1_on_cm(0) | ||
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+ | Errors for these quantities are also calculated. Mass absorption coefficients obtained from NIST at [[http:// | ||