mirror of https://github.com/lammps/lammps.git
74 lines
1.8 KiB
C++
74 lines
1.8 KiB
C++
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#include "colvarmodule.h"
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#include "colvarvalue.h"
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#include "colvar.h"
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#include "colvarcomp.h"
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colvar::cvc::cvc()
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: sup_coeff (1.0), sup_np (1),
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b_periodic (false),
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b_debug_gradients (false),
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b_inverse_gradients (false),
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b_Jacobian_derivative (false)
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{}
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colvar::cvc::cvc (std::string const &conf)
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: sup_coeff (1.0), sup_np (1),
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b_periodic (false),
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b_debug_gradients (false),
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b_inverse_gradients (false),
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b_Jacobian_derivative (false)
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{
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if (cvm::debug())
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cvm::log ("Initializing cvc base object.\n");
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get_keyval (conf, "name", this->name, std::string (""), parse_silent);
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get_keyval (conf, "componentCoeff", sup_coeff, 1.0);
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get_keyval (conf, "componentExp", sup_np, 1);
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get_keyval (conf, "period", period, 0.0);
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get_keyval (conf, "wrapAround", wrap_center, 0.0);
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get_keyval (conf, "debugGradients", b_debug_gradients, false, parse_silent);
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if (cvm::debug())
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cvm::log ("Done initializing cvc base object.\n");
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}
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void colvar::cvc::parse_group (std::string const &conf,
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char const *group_key,
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cvm::atom_group &group,
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bool optional)
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{
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if (key_lookup (conf, group_key)) {
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group.parse (conf, group_key);
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} else {
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if (! optional) {
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cvm::fatal_error ("Error: definition for atom group \""+
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std::string (group_key)+"\" not found.\n");
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}
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}
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}
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colvar::cvc::~cvc()
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{}
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void colvar::cvc::calc_force_invgrads()
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{
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cvm::fatal_error ("Error: calculation of inverse gradients is not implemented "
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"for colvar components of type \""+function_type+"\".\n");
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}
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void colvar::cvc::calc_Jacobian_derivative()
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{
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cvm::fatal_error ("Error: calculation of inverse gradients is not implemented "
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"for colvar components of type \""+function_type+"\".\n");
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}
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