| version 1.1120 | version 1.1121 |
|---|
| |
| return s_NumFixedGroups; // value is "turned on" SimParameters | return s_NumFixedGroups; // value is "turned on" SimParameters |
| } | } |
| | |
| 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 |
| |
| return s_NumGroupDegFreedom; | return s_NumGroupDegFreedom; |
| } | } |
| | |
| 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 |