vseprw

#!/usr/bin/env bash
# vseprw - VSEPR-Sim Wrapper
# "One command to build/run cleanly, every time"
# 
# Usage: ./vseprw <SPEC> <ACTION> [OPTIONS]
# Example: ./vseprw H2O relax --watch
#          ./vseprw water.xyz sim --temp 300 --steps 1000

set -euo pipefail

# ============================================================================
# Configuration
# ============================================================================

REPO_ROOT="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
BUILD_DIR="${BUILD_DIR:-$REPO_ROOT/build}"
GENERATOR="${CMAKE_GENERATOR:-Ninja}"  # or "Unix Makefiles"
BUILD_TYPE="${BUILD_TYPE:-Release}"

# Tool mapping: DEPRECATED - vseprw now calls single 'vsepr' binary
# The vsepr binary handles all actions internally via grammar:
#   vsepr <SPEC> <ACTION> [OPTIONS]
#
# Old approach (removed):
# declare -A TOOL_MAP=(
#     ["relax"]="atomistic-relax"
#     ["sim"]="atomistic-sim"
#     ...
# )
#
# New approach:
VSEPR_BINARY="vsepr"

# Color output
RED='\033[0;31m'
GREEN='\033[0;32m'
YELLOW='\033[1;33m'
BLUE='\033[0;34m'
NC='\033[0m' # No Color

# ============================================================================
# Helper Functions
# ============================================================================

log_info() {
    echo -e "${BLUE}[vseprw]${NC} $1"
}

log_success() {
    echo -e "${GREEN}[vseprw]${NC} $1"
}

log_warn() {
    echo -e "${YELLOW}[vseprw]${NC} $1"
}

log_error() {
    echo -e "${RED}[vseprw ERROR]${NC} $1" >&2
}

check_toolchain() {
    log_info "Checking toolchain..."
    
    if ! command -v cmake &> /dev/null; then
        log_error "CMake not found. Install CMake 3.15+"
        exit 1
    fi
    
    local cmake_version=$(cmake --version | head -n1 | awk '{print $3}')
    log_info "CMake: $cmake_version"
    
    if [[ "$GENERATOR" == "Ninja" ]] && ! command -v ninja &> /dev/null; then
        log_warn "Ninja not found, falling back to Make"
        GENERATOR="Unix Makefiles"
    fi
    
    if command -v g++ &> /dev/null; then
        local gxx_version=$(g++ --version | head -n1)
        log_info "Compiler: $gxx_version"
    elif command -v clang++ &> /dev/null; then
        local clang_version=$(clang++ --version | head -n1)
        log_info "Compiler: $clang_version"
    else
        log_error "No C++ compiler found (g++ or clang++)"
        exit 1
    fi
    
    log_success "Toolchain ready"
}

configure_project() {
    if [[ -f "$BUILD_DIR/CMakeCache.txt" ]]; then
        log_info "Build directory exists: $BUILD_DIR"
        return 0
    fi
    
    log_info "Configuring project..."
    mkdir -p "$BUILD_DIR"
    
    cd "$BUILD_DIR"
    cmake -G "$GENERATOR" \
          -DCMAKE_BUILD_TYPE="$BUILD_TYPE" \
          -DBUILD_TESTS=ON \
          -DBUILD_APPS=ON \
          -DBUILD_VIS=ON \
          "$REPO_ROOT"
    
    cd "$REPO_ROOT"
    log_success "Configuration complete"
}

build_project() {
    if [[ ! -f "$BUILD_DIR/CMakeCache.txt" ]]; then
        log_error "Build directory not configured. Run configure first."
        exit 1
    fi
    
    log_info "Building project ($BUILD_TYPE)..."
    
    cd "$BUILD_DIR"
    cmake --build . --config "$BUILD_TYPE" -j$(nproc 2>/dev/null || sysctl -n hw.ncpu 2>/dev/null || echo 4)
    
    cd "$REPO_ROOT"
    log_success "Build complete"
}

check_build_freshness() {
    # Simple heuristic: if any source file is newer than the binary, rebuild
    local binary="$1"
    
    if [[ ! -f "$binary" ]]; then
        return 1  # Needs build
    fi
    
    # Check if any .cpp or .hpp in meso/ or apps/ is newer
    local needs_rebuild=0
    while IFS= read -r -d '' src_file; do
        if [[ "$src_file" -nt "$binary" ]]; then
            needs_rebuild=1
            break
        fi
    done < <(find "$REPO_ROOT/src" "$REPO_ROOT/apps" -name "*.cpp" -o -name "*.hpp" -print0 2>/dev/null)
    
    return $needs_rebuild
}

show_usage() {
    cat << 'EOF'
vseprw - VSEPR-Sim Wrapper
===========================

One command to build/run cleanly, every time.

USAGE:
    ./vseprw <SPEC> <ACTION> [OPTIONS]

SPEC:
    - Molecule formula (H2O, CH4, CO2)
    - XYZ file path (water.xyz, crystal.xyz)
    - System name (NaCl, diamond)

ACTION:
    relax       Energy minimization (FIRE algorithm)
    sim         Molecular dynamics simulation
    discover    Reaction discovery analysis
    align       Kabsch alignment
    build       Interactive molecule builder
    crystal     Crystallographic viewer
    qa          Run QA golden tests

OPTIONS:
    Passed directly to the underlying tool.
    Use --help with each action for details.

EXAMPLES:
    ./vseprw H2O relax
    ./vseprw water.xyz sim --temp 300 --steps 1000
    ./vseprw ethanol.xyz discover --threshold 2.5
    ./vseprw NaCl crystal --pbc

ENVIRONMENT:
    BUILD_DIR         Build directory (default: ./build)
    CMAKE_GENERATOR   CMake generator (default: Ninja)
    BUILD_TYPE        Build type (default: Release)

MODES:
    --configure-only   Configure CMake without building
    --build-only       Build project without running tool
    --clean            Clean build directory
    --help             Show this message

EOF
}

# ============================================================================
# Main Logic
# ============================================================================

main() {
    # Handle special modes
    if [[ $# -eq 0 ]] || [[ "${1:-}" == "--help" ]] || [[ "${1:-}" == "-h" ]]; then
        show_usage
        exit 0
    fi
    
    if [[ "${1:-}" == "--configure-only" ]]; then
        check_toolchain
        configure_project
        exit 0
    fi
    
    if [[ "${1:-}" == "--build-only" ]]; then
        check_toolchain
        configure_project
        build_project
        exit 0
    fi
    
    if [[ "${1:-}" == "--clean" ]]; then
        log_info "Cleaning build directory: $BUILD_DIR"
        rm -rf "$BUILD_DIR"
        log_success "Clean complete"
        exit 0
    fi
    
    # Parse SPEC and ACTION
    if [[ $# -lt 2 ]]; then
        log_error "Missing SPEC or ACTION"
        echo ""
        show_usage
        exit 1
    fi
    
    local spec="$1"
    local action="$2"
    shift 2
    local options=("$@")

    # All actions now go through single vsepr binary
    local binary="$BUILD_DIR/$VSEPR_BINARY"

    # Ensure toolchain
    check_toolchain
    
    # Configure if needed
    if [[ ! -f "$BUILD_DIR/CMakeCache.txt" ]]; then
        log_info "First run: configuring project"
        configure_project
    fi
    
    # Build if needed
    if ! check_build_freshness "$binary"; then
        log_info "Binary stale or missing, rebuilding..."
        build_project
    else
        log_info "Binary up-to-date"
    fi

    # Verify binary exists
    if [[ ! -f "$binary" ]]; then
        log_error "vsepr binary not found after build"
        log_error "Expected: $binary"
        exit 1
    fi

    # Show execution summary
    log_info "╔═══════════════════════════════════════════════════════"
    log_info "║ SPEC:      $spec"
    log_info "║ ACTION:    $action"
    log_info "║ BINARY:    $VSEPR_BINARY"
    log_info "║ BUILD:     $BUILD_DIR"
    log_info "║ TYPE:      $BUILD_TYPE"
    log_info "╚═══════════════════════════════════════════════════════"
    echo ""

    # Execute: vsepr SPEC ACTION OPTIONS
    cd "$REPO_ROOT"
    "$binary" "$spec" "$action" "${options[@]}"
}

main "$@"