47 |
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#include "types/PolynomialBendType.hpp" |
48 |
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#include "UseTheForce/ForceField.hpp" |
49 |
|
#include "utils/NumericConstant.hpp" |
50 |
+ |
#include "utils/simError.h" |
51 |
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namespace oopse { |
52 |
|
|
53 |
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BendTypesSectionParser::BendTypesSectionParser() { |
68 |
|
int nTokens = tokenizer.countTokens(); |
69 |
|
|
70 |
|
if (nTokens < 5) { |
71 |
< |
|
71 |
> |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Not enough tokens at line %d\n", |
72 |
> |
lineNo); |
73 |
> |
painCave.isFatal = 1; |
74 |
> |
simError(); |
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|
return; |
76 |
|
} |
77 |
|
|
88 |
|
case btHarmonic : |
89 |
|
|
90 |
|
if (nTokens < 1) { |
91 |
< |
|
91 |
> |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Not enough tokens at line %d\n", |
92 |
> |
lineNo); |
93 |
> |
painCave.isFatal = 1; |
94 |
> |
simError(); |
95 |
|
} else { |
96 |
|
|
97 |
|
double ktheta = tokenizer.nextTokenAsDouble(); |
100 |
|
break; |
101 |
|
case btGhostBend : |
102 |
|
if (nTokens < 1) { |
103 |
< |
|
103 |
> |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Not enough tokens at line %d\n", |
104 |
> |
lineNo); |
105 |
> |
painCave.isFatal = 1; |
106 |
> |
simError(); |
107 |
|
} else { |
108 |
|
double ktheta = tokenizer.nextTokenAsDouble(); |
109 |
|
bendType = new HarmonicBendType(theta0, ktheta); |
112 |
|
|
113 |
|
case btUreyBradley : |
114 |
|
if (nTokens < 3) { |
115 |
< |
|
115 |
> |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Not enough tokens at line %d\n", |
116 |
> |
lineNo); |
117 |
> |
painCave.isFatal = 1; |
118 |
> |
simError(); |
119 |
|
} else { |
120 |
|
double ktheta = tokenizer.nextTokenAsDouble(); |
121 |
|
double s0 = tokenizer.nextTokenAsDouble(); |
126 |
|
|
127 |
|
case btCubic : |
128 |
|
if (nTokens < 4) { |
129 |
< |
|
129 |
> |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Not enough tokens at line %d\n", |
130 |
> |
lineNo); |
131 |
> |
painCave.isFatal = 1; |
132 |
> |
simError(); |
133 |
|
} else { |
134 |
|
|
135 |
|
double k3 = tokenizer.nextTokenAsDouble(); |
143 |
|
|
144 |
|
case btQuartic : |
145 |
|
if (nTokens < 5) { |
146 |
< |
|
146 |
> |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Not enough tokens at line %d\n", |
147 |
> |
lineNo); |
148 |
> |
painCave.isFatal = 1; |
149 |
> |
simError(); |
150 |
|
} else { |
151 |
|
|
152 |
|
theta0 = tokenizer.nextTokenAsDouble(); |
162 |
|
|
163 |
|
case btPolynomial : |
164 |
|
if (nTokens < 2 || nTokens % 2 != 0) { |
165 |
< |
|
165 |
> |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Not enough tokens at line %d\n", |
166 |
> |
lineNo); |
167 |
> |
painCave.isFatal = 1; |
168 |
> |
simError(); |
169 |
|
} else { |
170 |
|
int nPairs = nTokens / 2; |
171 |
|
int power; |
183 |
|
|
184 |
|
case btUnknown : |
185 |
|
default: |
186 |
+ |
sprintf(painCave.errMsg, "BendTypesSectionParser Error: Unknown Bond Type at line %d\n", |
187 |
+ |
lineNo); |
188 |
+ |
painCave.isFatal = 1; |
189 |
+ |
simError(); |
190 |
|
break; |
191 |
|
|
192 |
|
} |