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root/OpenMD/trunk/src/restraints/Restraints.cpp
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Comparing trunk/src/restraints/Restraints.cpp (file contents):
Revision 431 by chrisfen, Fri Mar 11 00:43:19 2005 UTC vs.
Revision 666 by chrisfen, Fri Oct 14 14:18:02 2005 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 61 | Line 61 | namespace oopse {
61      lambdaK = lambdaExp;
62      
63      if (simParam->getUseSolidThermInt()) {
64 <      if (simParam->haveDistSpringConst()) {
65 <        kDist = simParam->getDistSpringConst();
64 >      if (simParam->haveThermIntDistSpringConst()) {
65 >        kDist = simParam->getThermIntDistSpringConst();
66        }
67        else{
68 <        kDist = 6.0;
68 >        kDist = simParam->getThermIntDistSpringConst();
69          sprintf(painCave.errMsg,
70                  "ThermoIntegration Warning: the spring constant for the\n"
71                  "\ttranslational restraint was not specified. OOPSE will use\n"
# Line 75 | Line 75 | namespace oopse {
75          painCave.isFatal = 0;
76          simError();
77        }
78 <      if (simParam->haveThetaSpringConst()) {
79 <        kTheta = simParam->getThetaSpringConst();
78 >      if (simParam->haveThermIntThetaSpringConst()) {
79 >        kTheta = simParam->getThermIntThetaSpringConst();
80        }
81        else{
82 <        kTheta = 7.5;
82 >        kTheta = simParam->getThermIntThetaSpringConst();
83          sprintf(painCave.errMsg,
84                  "ThermoIntegration Warning: the spring constant for the\n"
85                  "\tdeflection orientational restraint was not specified.\n"
# Line 89 | Line 89 | namespace oopse {
89          painCave.isFatal = 0;
90          simError();
91        }
92 <      if (simParam->haveOmegaSpringConst()) {
93 <        kOmega = simParam->getOmegaSpringConst();
92 >      if (simParam->haveThermIntOmegaSpringConst()) {
93 >        kOmega = simParam->getThermIntOmegaSpringConst();
94        }
95        else{
96 <        kOmega = 13.5;
96 >        kOmega = simParam->getThermIntOmegaSpringConst();
97          sprintf(painCave.errMsg,
98                  "ThermoIntegration Warning: the spring constant for the\n"
99                  "\tspin orientational restraint was not specified. OOPSE\n"
# Line 129 | Line 129 | namespace oopse {
129    
130    void Restraints::Calc_body_thetaVal(RotMat3x3d &matrix, double refUnit[3]){
131      ub0x = matrix(0,0)*refUnit[0] + matrix(0,1)*refUnit[1]
132 <    + matrix(0,2)*refUnit[2];
132 >      + matrix(0,2)*refUnit[2];
133      ub0y = matrix(1,0)*refUnit[0] + matrix(1,1)*refUnit[1]
134        + matrix(1,2)*refUnit[2];
135      ub0z = matrix(2,0)*refUnit[0] + matrix(2,1)*refUnit[1]

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