parse_amber_prmtop.c File Reference

#include "AMBER/amber_prmtop.h"
#include "gly_codeutils.h"

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Functions
assembly	parse_amber_prmtop (amber_prmtop *P)

---

Function Documentation

assembly parse_amber_prmtop

(

amber_prmtop *

P

)

Drop the contents of the original file in the void pointer space

< One for the "boxang" and the other for the x,y,z values

< Just an angle ("BETA" in the amber file specs)

< 3-D coordinate

< Record value of BETA

< Record BOX X

< Record BOX Y

< Record BOX Z

Definition at line 9 of file parse_amber_prmtop.c.

References molindex::a, ensindex::A, ensindex::a, angle_index::a, torsion_index::a, residue::a, molecule::a, assembly::a, amber_prmtop::ALMPER, amber_prmtop::AMASS, assembly::ANG, parameter_set::ANT, amber_prmtop::ASOL, parameter_set::AT, amber_prmtop::ATPOL, amber_prmtop::ATPOL1, angle_index::b, torsion_index::b, assembly::b, amber_prmtop::BETA, amber_prmtop::BOX, assembly::BOX, amber_prmtop::BSOL, parameter_set::BT, boxinfo::C, angle_index::c, torsion_index::c, boxinfo::CD, amber_prmtop::CGPER, atom::ch, amber_prmtop::CHRG, amber_prmtop::CN1, amber_prmtop::CN2, amber_prmtop::CUTCAP, coord_nD::D, amber_prmtop_section::D, molbond::D, angle_index::D, torsion_index::d, torsion_index::D, molecule::D, assembly::D, ensindex::E, atom::ensi, residue::ensi, molecule::ensi, find_molecules_molbond_array(), boxinfo::GTYPE, amber_prmtop::HBCUT, parameter_set::HBT, molindex::i, molbond::i, angle_index::i, torsion_index::i, amber_prmtop::IAC, amber_prmtop::IACPER, amber_prmtop::IAPER, amber_prmtop::IB, amber_prmtop::IBH, amber_prmtop::IBPER, amber_prmtop::ICB, amber_prmtop::ICBH, amber_prmtop::ICBPER, amber_prmtop::ICO, amber_prmtop::ICP, amber_prmtop::ICPH, amber_prmtop::ICPPER, amber_prmtop::ICT, amber_prmtop::ICTH, amber_prmtop::ICTPER, amber_prmtop::IGRAPH, amber_prmtop::IGRPER, amber_prmtop::IP, amber_prmtop::IPH, amber_prmtop::IPPER, amber_prmtop::IPRES, amber_prmtop::IPTER, amber_prmtop::IPTRES, amber_prmtop::IRES, amber_prmtop::IROTAT, amber_prmtop_section::is_standard, amber_prmtop::ISMPER, amber_prmtop::ISYMBL, amber_prmtop::IT, amber_prmtop::ITH, amber_prmtop::ITITL, amber_prmtop::ITREE, amber_prmtop::JB, amber_prmtop::JBH, amber_prmtop::JBPER, amber_prmtop::JOIN, amber_prmtop::JP, amber_prmtop::JPH, amber_prmtop::JPPER, amber_prmtop::JT, amber_prmtop::JTH, amber_prmtop::JTPER, bond_type::k, angle_type::k, torsion_type::k, amber_prmtop::KP, amber_prmtop::KPH, amber_prmtop::KPPER, amber_prmtop::KT, amber_prmtop::KTH, amber_prmtop::KTPER, bond_type::l, angle_type::l, amber_prmtop::LABRES, bond_type::LJ10_1012, bond_type::LJ12_1012, bond_type::LJ12_612, bond_type::LJ6_612, amber_prmtop::LP, amber_prmtop::LPH, amber_prmtop::LPPER, molindex::m, ensindex::m, atom::m, assembly::m, atom::mb, amber_prmtop::MBONA, atom::moli, residue::moli, amber_prmtop::MPHIA, amber_prmtop::MTHETA, mywhine(), torsion_type::n, torsion_type::N, atype::N, atom::n, atom::N, residue::n, residue::N, molecule::N, residue::na, molecule::na, assembly::na, assembly::nANG, parameter_set::nANT, parameter_set::nAT, amber_prmtop::NATCAP, amber_prmtop::NATEX, amber_prmtop::NATOM, assembly::nb, amber_prmtop::NBONA, amber_prmtop::NBONH, assembly::nBOX, parameter_set::nBT, parameter_set::NBT, amber_prmtop_section::nc, boxinfo::nC, boxinfo::nCD, atom::nch, coord_nD::nD, atom::nensi, residue::nensi, molecule::nensi, parameter_set::nHBT, assembly::nm, atom::nmb, parameter_set::nNBT, amber_prmtop::NPHB, amber_prmtop::NPHIA, amber_prmtop::NPHIH, assembly::nPRM, amber_prmtop::NPTRA, molecule::nr, assembly::nr, amber_prmtop::NRES, amber_prmtop::nS, amber_prmtop::NSP, amber_prmtop::NSPM, amber_prmtop::NSPSOL, bond_type::NT, amber_prmtop_section::nt, amber_prmtop::NTHETA, amber_prmtop::NTHETH, assembly::nTOR, parameter_set::nTRT, amber_prmtop::NTYPES, amber_prmtop::NUMANG, amber_prmtop::NUMBND, amber_prmtop::NUMEX, assembly::nVP, torsion_type::P, amber_prmtop::PHASE, amber_prmtop::PK, amber_prmtop::PN, amber_prmtop::POINTERS, assembly::PRM, prune_string_whitespace(), molindex::r, ensindex::r, molecule::r, assembly::r, amber_prmtop::REQ, amber_prmtop::RK, amber_prmtop::S, molbond::s, amber_prmtop::SOLTY, boxinfo::STYPE, molbond::t, atom::T, atom::t, amber_prmtop::TEQ, amber_prmtop::TK, assembly::TOR, parameter_set::TRT, assembly::VP, amber_prmtop::XCAP, amber_prmtop::YCAP, and amber_prmtop::ZCAP.

Referenced by load_amber_prmtop().

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