src/gromacs/mdtypes/interaction_const.cpp

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  35 #include "gmxpre.h"
  36
  37 #include "interaction_const.h"
  38
  39 #include <cstdio>
  40
  41 #include "gromacs/math/functions.h"
  42 #include "gromacs/mdtypes/inputrec.h"
  43
  44 interaction_const_t::SoftCoreParameters::SoftCoreParameters(const t_lambda& fepvals) :
  45     alphaVdw(fepvals.sc_alpha),
  46     alphaCoulomb(fepvals.bScCoul ? fepvals.sc_alpha : 0),
  47     lambdaPower(fepvals.sc_power),
  48     sigma6WithInvalidSigma(gmx::power6(fepvals.sc_sigma)),
  49     sigma6Minimum(fepvals.bScCoul ? gmx::power6(fepvals.sc_sigma_min) : 0)
  50 {
  51     // This is checked during tpr reading, so we can assert here
  52     GMX_RELEASE_ASSERT(fepvals.sc_r_power == 6.0, "We only support soft-core r-power 6");
  53 }