| 37 | } |
| 38 | |
| 39 | void SymFncBaseComp::setCompactFunction(string subtype) |
| 40 | { |
| 41 | if (subtype.size() < 1 || subtype.size() > 3) |
| 42 | { |
| 43 | throw runtime_error(strpr("ERROR: Invalid compact function type " |
| 44 | "specification: \"%s\".\n", |
| 45 | subtype.c_str())); |
| 46 | } |
| 47 | |
| 48 | using CFT = CoreFunction::Type; |
| 49 | // Check for polynomials. |
| 50 | if (subtype.front() == 'p') |
| 51 | { |
| 52 | if (subtype.at(1) == '1') cr.setCoreFunction(CFT::POLY1); |
| 53 | else if (subtype.at(1) == '2') cr.setCoreFunction(CFT::POLY2); |
| 54 | else if (subtype.at(1) == '3') cr.setCoreFunction(CFT::POLY3); |
| 55 | else if (subtype.at(1) == '4') cr.setCoreFunction(CFT::POLY4); |
| 56 | else |
| 57 | { |
| 58 | throw runtime_error(strpr("ERROR: Invalid polynom type: \"%s\".\n", |
| 59 | subtype.c_str())); |
| 60 | } |
| 61 | if (subtype.size() == 3) |
| 62 | { |
| 63 | if (subtype.at(2) == 'a') |
| 64 | { |
| 65 | #ifndef N2P2_NO_ASYM_POLY |
| 66 | asymmetric = true; |
| 67 | cr.setAsymmetric(true); |
| 68 | #else |
| 69 | throw runtime_error("ERROR: Compiled without support for " |
| 70 | "asymmetric polynomial symmetry functions " |
| 71 | "(-DN2P2_NO_ASYM_POLY).\n"); |
| 72 | #endif |
| 73 | } |
| 74 | else |
| 75 | { |
| 76 | throw runtime_error(strpr("ERROR: Invalid polynom specifier: " |
| 77 | "\"%s\".\n", subtype.c_str())); |
| 78 | } |
| 79 | } |
| 80 | } |
| 81 | else if (subtype.front() == 'e') |
| 82 | { |
| 83 | cr.setCoreFunction(CFT::EXP); |
| 84 | } |
| 85 | else |
| 86 | { |
| 87 | throw runtime_error(strpr("ERROR: Unknown compact SF type: \"%s\".\n", |
| 88 | subtype.c_str())); |
| 89 | } |
| 90 | |
| 91 | return; |
| 92 | } |
| 93 | |
| 94 | SymFncBaseComp::SymFncBaseComp(size_t type, |
| 95 | ElementMap const& elementMap) : |
nothing calls this directly
no test coverage detected