# | Line 75 | Line 75 | namespace oopse { | |
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75 | std::string at2 = tokenizer.nextToken(); | |
76 | std::string itype = tokenizer.nextToken(); | |
77 | ||
78 | < | MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype); |
78 | > | MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype); |
79 | nTokens -= 3; | |
80 | < | NonBondedInteractionType* interactionType; |
80 | > | NonBondedInteractionType* interactionType; |
81 | ||
82 | //switch is a nightmare to maintain | |
83 | switch(nbit) { | |
84 | case MAW : | |
85 | < | if (nTokens < 4) { |
86 | < | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
87 | < | lineNo); |
88 | < | painCave.isFatal = 1; |
89 | < | simError(); |
90 | < | } else { |
91 | < | RealType r_e = tokenizer.nextTokenAsDouble(); |
92 | < | RealType D_e = tokenizer.nextTokenAsDouble(); |
93 | < | RealType beta = tokenizer.nextTokenAsDouble(); |
94 | < | RealType alpha = tokenizer.nextTokenAsDouble(); |
95 | < | interactionType = new MAWInteractionType(D_e, beta, r_e, alpha); |
96 | < | } |
97 | < | break; |
98 | < | |
85 | > | if (nTokens < 5) { |
86 | > | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
87 | > | lineNo); |
88 | > | painCave.isFatal = 1; |
89 | > | simError(); |
90 | > | } else { |
91 | > | RealType r_e = tokenizer.nextTokenAsDouble(); |
92 | > | RealType D_e = tokenizer.nextTokenAsDouble(); |
93 | > | RealType beta = tokenizer.nextTokenAsDouble(); |
94 | > | RealType ca1 = tokenizer.nextTokenAsDouble(); |
95 | > | RealType cb1 = tokenizer.nextTokenAsDouble(); |
96 | > | interactionType = new MAWInteractionType(D_e, beta, r_e, ca1, cb1); |
97 | > | } |
98 | > | break; |
99 | > | |
100 | case ShiftedMorse : | |
101 | < | if (nTokens < 3) { |
102 | < | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
103 | < | lineNo); |
104 | < | painCave.isFatal = 1; |
105 | < | simError(); |
106 | < | } else { |
107 | < | RealType r0 = tokenizer.nextTokenAsDouble(); |
108 | < | RealType D0 = tokenizer.nextTokenAsDouble(); |
109 | < | RealType beta0 = tokenizer.nextTokenAsDouble(); |
110 | < | interactionType = new ShiftedMorseInteractionType(D0, beta0, r0); |
111 | < | } |
112 | < | break; |
101 | > | if (nTokens < 3) { |
102 | > | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
103 | > | lineNo); |
104 | > | painCave.isFatal = 1; |
105 | > | simError(); |
106 | > | } else { |
107 | > | RealType r0 = tokenizer.nextTokenAsDouble(); |
108 | > | RealType D0 = tokenizer.nextTokenAsDouble(); |
109 | > | RealType beta0 = tokenizer.nextTokenAsDouble(); |
110 | > | interactionType = new ShiftedMorseInteractionType(D0, beta0, r0); |
111 | > | } |
112 | > | break; |
113 | ||
114 | < | case RepulsiveMorse : |
115 | < | if (nTokens < 3) { |
116 | < | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
117 | < | lineNo); |
118 | < | painCave.isFatal = 1; |
119 | < | simError(); |
120 | < | } else { |
121 | < | RealType r0 = tokenizer.nextTokenAsDouble(); |
122 | < | RealType D0 = tokenizer.nextTokenAsDouble(); |
123 | < | RealType beta0 = tokenizer.nextTokenAsDouble(); |
124 | < | interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0); |
125 | < | } |
126 | < | break; |
114 | > | case RepulsiveMorse : |
115 | > | if (nTokens < 3) { |
116 | > | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
117 | > | lineNo); |
118 | > | painCave.isFatal = 1; |
119 | > | simError(); |
120 | > | } else { |
121 | > | RealType r0 = tokenizer.nextTokenAsDouble(); |
122 | > | RealType D0 = tokenizer.nextTokenAsDouble(); |
123 | > | RealType beta0 = tokenizer.nextTokenAsDouble(); |
124 | > | interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0); |
125 | > | } |
126 | > | break; |
127 | ||
128 | case LennardJones : | |
129 | < | if (nTokens < 2) { |
130 | < | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
131 | < | lineNo); |
132 | < | painCave.isFatal = 1; |
133 | < | simError(); |
134 | < | } else { |
135 | < | RealType sigma = tokenizer.nextTokenAsDouble(); |
136 | < | RealType epsilon = tokenizer.nextTokenAsDouble(); |
137 | < | interactionType = new LennardJonesInteractionType(sigma, epsilon); |
138 | < | } |
139 | < | break; |
129 | > | if (nTokens < 2) { |
130 | > | sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n", |
131 | > | lineNo); |
132 | > | painCave.isFatal = 1; |
133 | > | simError(); |
134 | > | } else { |
135 | > | RealType sigma = tokenizer.nextTokenAsDouble(); |
136 | > | RealType epsilon = tokenizer.nextTokenAsDouble(); |
137 | > | interactionType = new LennardJonesInteractionType(sigma, epsilon); |
138 | > | } |
139 | > | break; |
140 | ||
141 | case Unknown : | |
142 | default: |
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