version 1.1120 | version 1.1121 |
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return s_NumFixedGroups; // value is "turned on" SimParameters | return s_NumFixedGroups; // value is "turned on" SimParameters |
} | } |
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int num_group_deg_freedom() const { | int64_t num_group_deg_freedom() const { |
// local variables prefixed by s_ | // local variables prefixed by s_ |
int s_NumGroupDegFreedom = 3 * numHydrogenGroups; | int64_t s_NumGroupDegFreedom = 3 * (int64_t) numHydrogenGroups; |
int s_NumFixedAtoms = num_fixed_atoms(); | int64_t s_NumFixedAtoms = num_fixed_atoms(); |
int s_NumFixedGroups = num_fixed_groups(); | int s_NumFixedGroups = num_fixed_groups(); |
if (s_NumFixedGroups) s_NumGroupDegFreedom -= 3 * s_NumFixedGroups; | if (s_NumFixedGroups) s_NumGroupDegFreedom -= 3 * s_NumFixedGroups; |
if ( ! (s_NumFixedAtoms || numConstraints | if ( ! (s_NumFixedAtoms || numConstraints |
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return s_NumGroupDegFreedom; | return s_NumGroupDegFreedom; |
} | } |
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int num_deg_freedom(int isInitialReport = 0) const { | int64_t num_deg_freedom(int isInitialReport = 0) const { |
// local variables prefixed by s_ | // local variables prefixed by s_ |
int s_NumDegFreedom = 3 * numAtoms; | int64_t s_NumDegFreedom = 3 * (int64_t) numAtoms; |
int s_NumFixedAtoms = num_fixed_atoms(); | int64_t s_NumFixedAtoms = num_fixed_atoms(); |
if (s_NumFixedAtoms) s_NumDegFreedom -= 3 * s_NumFixedAtoms; | if (s_NumFixedAtoms) s_NumDegFreedom -= 3 * s_NumFixedAtoms; |
if (numLonepairs) s_NumDegFreedom -= 3 * numLonepairs; | if (numLonepairs) s_NumDegFreedom -= 3 * numLonepairs; |
if ( ! (s_NumFixedAtoms || numConstraints | if ( ! (s_NumFixedAtoms || numConstraints |