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38 package ffx.openmm.amoeba;
39
40 import ffx.openmm.Context;
41 import ffx.openmm.Force;
42
43 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_addParticle_1;
44 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_create;
45 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_destroy;
46 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setDielectricOffset;
47 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setIncludeCavityTerm;
48 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setParticleParameters;
49 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setProbeRadius;
50 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setSoluteDielectric;
51 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setSolventDielectric;
52 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setSurfaceAreaFactor;
53 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setTanhParameters;
54 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_setTanhRescaling;
55 import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaGeneralizedKirkwoodForce_updateParametersInContext;
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60 public class GeneralizedKirkwoodForce extends Force {
61
62 public GeneralizedKirkwoodForce() {
63 pointer = OpenMM_AmoebaGeneralizedKirkwoodForce_create();
64 }
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71 public void setSolventDielectric(double dielectric) {
72 OpenMM_AmoebaGeneralizedKirkwoodForce_setSolventDielectric(pointer, dielectric);
73 }
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80 public void setSoluteDielectric(double dielectric) {
81 OpenMM_AmoebaGeneralizedKirkwoodForce_setSoluteDielectric(pointer, dielectric);
82 }
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89 public void setDielectricOffset(double offset) {
90 OpenMM_AmoebaGeneralizedKirkwoodForce_setDielectricOffset(pointer, offset);
91 }
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98 public void setTanhRescaling(int tanhRescale) {
99 OpenMM_AmoebaGeneralizedKirkwoodForce_setTanhRescaling(pointer, tanhRescale);
100 }
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109 public void setTanhParameters(double beta0, double beta1, double beta2) {
110 OpenMM_AmoebaGeneralizedKirkwoodForce_setTanhParameters(pointer, beta0, beta1, beta2);
111 }
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118 public void setProbeRadius(double radius) {
119 OpenMM_AmoebaGeneralizedKirkwoodForce_setProbeRadius(pointer, radius);
120 }
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127 public void setIncludeCavityTerm(int includeCavityTerm) {
128 OpenMM_AmoebaGeneralizedKirkwoodForce_setIncludeCavityTerm(pointer, includeCavityTerm);
129 }
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136 public void setSurfaceAreaFactor(double surfaceAreaFactor) {
137 OpenMM_AmoebaGeneralizedKirkwoodForce_setSurfaceAreaFactor(pointer, surfaceAreaFactor);
138 }
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149 public void addParticle_1(double charge, double radius, double hctScale, double descreen, double neck) {
150 OpenMM_AmoebaGeneralizedKirkwoodForce_addParticle_1(pointer, charge, radius, hctScale, descreen, neck);
151 }
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163 public void setParticleParameters_1(int index, double charge, double radius, double hctScale, double descreen, double neck) {
164 OpenMM_AmoebaGeneralizedKirkwoodForce_setParticleParameters(pointer, index, charge, radius, hctScale, descreen, neck);
165 }
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172 public void updateParametersInContext(Context context) {
173 if (context.hasContextPointer()) {
174 OpenMM_AmoebaGeneralizedKirkwoodForce_updateParametersInContext(pointer, context.getPointer());
175 }
176 }
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181 public void destroy() {
182 if (pointer != null) {
183 OpenMM_AmoebaGeneralizedKirkwoodForce_destroy(pointer);
184 pointer = null;
185 }
186 }
187
188 }